REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xdq_1_C DATA FIRST_RESID 18 DATA SEQUENCE KALEFSKPAA WQNNLPLTPA DKVSGYNNFY EFGLDKADPA ANAGSLKTDP DATA SEQUENCE WTLKISGEVA KPLTLDHDDL TRRFPLEERI YRMRCVEAWS MVVPWIGFPL DATA SEQUENCE HKLLALAEPT SNAKYVAFET IYAPEQMPGQ QDRFIGGGLK YPYVEGLRLD DATA SEQUENCE EAMHPLTLMT VGVYGKALPP QNGAPVRLIV PWKYGFKGIK SIVSIKLTRE DATA SEQUENCE RPPTTWNLAA PDEYGFYANV NPYVDHPRWS QATERFIGSG XXXXXQRQPT DATA SEQUENCE LLFNGYADQV ASLYRGLDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.652 176.600 0.087 0.000 0.988 18 K CA 0.000 56.327 56.287 0.067 0.000 0.838 18 K CB 0.000 32.540 32.500 0.067 0.000 1.064 19 A N 2.534 125.408 122.820 0.089 0.000 2.577 19 A HA 0.423 4.742 4.320 -0.000 0.000 0.233 19 A C -0.405 177.259 177.584 0.133 0.000 1.076 19 A CA 0.966 53.074 52.037 0.118 0.000 0.767 19 A CB -0.451 18.608 19.000 0.099 0.000 1.017 19 A HN 0.858 nan 8.150 nan 0.000 0.511 20 L N -2.106 119.231 121.223 0.191 0.000 2.671 20 L HA 0.689 5.029 4.340 -0.000 0.000 0.259 20 L C -0.655 176.369 176.870 0.255 0.000 1.021 20 L CA -0.864 54.097 54.840 0.201 0.000 0.871 20 L CB 1.296 43.477 42.059 0.203 0.000 1.472 20 L HN 0.691 nan 8.230 nan 0.000 0.410 21 E N 0.935 121.235 120.200 0.167 0.000 2.319 21 E HA 0.778 5.128 4.350 -0.000 0.000 0.268 21 E C -1.327 175.398 176.600 0.209 0.000 1.050 21 E CA -0.259 56.166 56.400 0.042 0.000 0.878 21 E CB 1.352 31.058 29.700 0.010 0.000 1.066 21 E HN 0.556 nan 8.360 nan 0.000 0.406 22 F N -1.937 118.046 119.950 0.056 0.000 2.829 22 F HA 0.360 4.887 4.527 -0.000 0.000 0.319 22 F C -0.789 175.049 175.800 0.063 0.000 1.153 22 F CA -1.246 56.794 58.000 0.067 0.000 0.912 22 F CB 0.286 39.328 39.000 0.070 0.000 1.292 22 F HN 0.384 nan 8.300 nan 0.000 0.447 23 S N 0.201 116.083 115.700 0.302 0.000 2.694 23 S HA 0.713 5.183 4.470 -0.000 0.000 0.278 23 S C -0.840 173.945 174.600 0.308 0.000 1.152 23 S CA -0.967 57.354 58.200 0.201 0.000 1.010 23 S CB 1.629 64.922 63.200 0.156 0.000 1.104 23 S HN 0.712 nan 8.310 nan 0.000 0.547 24 K N 1.192 121.712 120.400 0.199 0.000 2.920 24 K HA 0.324 4.644 4.320 -0.000 0.000 0.175 24 K C -2.955 173.725 176.600 0.132 0.000 1.099 24 K CA -1.334 55.073 56.287 0.200 0.000 0.939 24 K CB 0.993 33.596 32.500 0.171 0.000 1.148 24 K HN 0.418 nan 8.250 nan 0.000 0.613 25 P HA -0.103 nan 4.420 nan 0.000 0.263 25 P C 0.728 177.993 177.300 -0.058 0.000 1.175 25 P CA 0.234 63.349 63.100 0.024 0.000 0.761 25 P CB 0.899 32.614 31.700 0.025 0.000 0.794 26 A N 4.346 127.109 122.820 -0.095 0.000 1.903 26 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 26 A C 2.165 179.650 177.584 -0.165 0.000 1.191 26 A CA 2.354 54.334 52.037 -0.095 0.000 0.638 26 A CB -1.583 17.363 19.000 -0.089 0.000 0.823 26 A HN 0.579 nan 8.150 nan 0.000 0.451 27 A N -1.411 121.180 122.820 -0.383 0.000 1.940 27 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 27 A C 1.832 179.209 177.584 -0.344 0.000 1.176 27 A CA 1.237 52.939 52.037 -0.559 0.000 0.631 27 A CB -0.913 17.432 19.000 -1.092 0.000 0.814 27 A HN 0.814 nan 8.150 nan 0.000 0.446 28 W N -1.007 120.350 121.300 0.095 0.000 3.405 28 W HA 0.408 5.068 4.660 -0.000 0.000 0.300 28 W C 0.683 177.236 176.519 0.056 0.000 1.286 28 W CA -0.633 56.763 57.345 0.086 0.000 1.762 28 W CB 0.245 29.714 29.460 0.015 0.000 1.087 28 W HN 0.207 nan 8.180 nan 0.000 0.703 29 Q N 2.074 121.986 119.800 0.188 0.000 2.312 29 Q HA 0.304 4.644 4.340 -0.000 0.000 0.263 29 Q C -0.376 175.689 176.000 0.109 0.000 0.995 29 Q CA -0.343 55.538 55.803 0.131 0.000 0.853 29 Q CB 1.207 29.997 28.738 0.086 0.000 1.300 29 Q HN 0.211 nan 8.270 nan 0.000 0.448 30 N N 0.181 118.940 118.700 0.099 0.000 3.277 30 N HA 0.390 5.130 4.740 -0.000 0.000 0.278 30 N C -1.144 174.402 175.510 0.060 0.000 1.544 30 N CA -0.776 52.322 53.050 0.081 0.000 0.869 30 N CB 0.552 39.103 38.487 0.106 0.000 1.584 30 N HN 0.304 nan 8.380 nan 0.000 0.564 31 N N -0.424 118.303 118.700 0.046 0.000 2.458 31 N HA 0.276 5.016 4.740 -0.000 0.000 0.274 31 N C -0.901 174.624 175.510 0.026 0.000 1.242 31 N CA -0.107 52.964 53.050 0.035 0.000 0.904 31 N CB 0.132 38.633 38.487 0.024 0.000 1.206 31 N HN 0.443 nan 8.380 nan 0.000 0.510 32 L N 2.119 123.362 121.223 0.033 0.000 2.331 32 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 32 L C -1.737 175.152 176.870 0.032 0.000 1.106 32 L CA -1.546 53.300 54.840 0.011 0.000 0.824 32 L CB 0.621 42.692 42.059 0.019 0.000 1.142 32 L HN -0.146 nan 8.230 nan 0.000 0.443 33 P HA 0.000 nan 4.420 nan 0.000 0.258 33 P C -0.395 177.035 177.300 0.216 0.000 1.187 33 P CA 0.261 63.417 63.100 0.094 0.000 0.767 33 P CB 0.228 31.968 31.700 0.068 0.000 0.770 34 L N 2.922 124.256 121.223 0.185 0.000 2.453 34 L HA 0.187 4.527 4.340 -0.000 0.000 0.261 34 L C 1.122 178.115 176.870 0.206 0.000 1.179 34 L CA 0.205 55.155 54.840 0.185 0.000 0.813 34 L CB 0.126 42.275 42.059 0.150 0.000 1.110 34 L HN 0.277 nan 8.230 nan 0.000 0.466 35 T N 3.232 117.869 114.554 0.138 0.000 2.728 35 T HA 0.250 4.600 4.350 -0.000 0.000 0.296 35 T C -2.257 172.501 174.700 0.096 0.000 0.940 35 T CA -1.042 61.068 62.100 0.017 0.000 1.013 35 T CB 1.029 69.871 68.868 -0.044 0.000 0.912 35 T HN 0.380 nan 8.240 nan 0.000 0.484 36 P HA 0.029 nan 4.420 nan 0.000 0.262 36 P C 0.703 177.980 177.300 -0.039 0.000 1.182 36 P CA -0.013 63.069 63.100 -0.030 0.000 0.761 36 P CB 0.546 32.195 31.700 -0.084 0.000 0.795 37 A N 3.977 126.654 122.820 -0.238 0.000 1.997 37 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 37 A C 1.884 179.407 177.584 -0.102 0.000 1.172 37 A CA 2.076 53.975 52.037 -0.231 0.000 0.645 37 A CB -1.035 17.509 19.000 -0.761 0.000 0.813 37 A HN 0.444 nan 8.150 nan 0.000 0.454 38 D N -0.192 120.132 120.400 -0.127 0.000 2.116 38 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 38 D C 2.072 178.339 176.300 -0.054 0.000 0.998 38 D CA 1.544 55.491 54.000 -0.087 0.000 0.836 38 D CB -0.099 40.645 40.800 -0.094 0.000 0.951 38 D HN 0.463 nan 8.370 nan 0.000 0.449 39 K N 0.298 120.659 120.400 -0.065 0.000 2.044 39 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 39 K C 2.310 178.914 176.600 0.007 0.000 1.049 39 K CA 0.296 56.545 56.287 -0.064 0.000 0.945 39 K CB -0.662 31.740 32.500 -0.163 0.000 0.724 39 K HN 0.078 nan 8.250 nan 0.000 0.440 40 V N 1.928 121.855 119.914 0.023 0.000 2.453 40 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 40 V C 1.552 177.696 176.094 0.083 0.000 1.068 40 V CA 1.879 64.214 62.300 0.058 0.000 1.070 40 V CB -0.357 31.493 31.823 0.044 0.000 0.664 40 V HN 0.258 nan 8.190 nan 0.000 0.461 41 S N -1.090 114.647 115.700 0.061 0.000 2.650 41 S HA 0.341 4.811 4.470 -0.000 0.000 0.240 41 S C 1.398 176.024 174.600 0.044 0.000 1.007 41 S CA 0.448 58.686 58.200 0.063 0.000 0.984 41 S CB 1.123 64.351 63.200 0.047 0.000 0.910 41 S HN 0.630 nan 8.310 nan 0.000 0.509 42 G N -0.239 108.588 108.800 0.044 0.000 2.727 42 G HA2 0.171 4.131 3.960 -0.000 0.000 0.207 42 G HA3 0.171 4.131 3.960 -0.000 0.000 0.207 42 G C -0.161 174.781 174.900 0.070 0.000 1.060 42 G CA -0.101 45.020 45.100 0.035 0.000 0.814 42 G HN 0.469 nan 8.290 nan 0.000 0.576 43 Y N 2.390 122.633 120.300 -0.096 0.000 2.721 43 Y HA 0.537 5.087 4.550 -0.000 0.000 0.328 43 Y C -0.716 175.114 175.900 -0.117 0.000 1.003 43 Y CA -1.071 56.921 58.100 -0.180 0.000 1.275 43 Y CB 0.203 38.469 38.460 -0.323 0.000 1.097 43 Y HN 0.110 nan 8.280 nan 0.000 0.514 44 N N 2.547 121.174 118.700 -0.122 0.000 2.405 44 N HA 0.413 5.153 4.740 -0.000 0.000 0.285 44 N C -1.825 173.741 175.510 0.092 0.000 1.262 44 N CA -1.139 51.940 53.050 0.049 0.000 0.773 44 N CB 0.993 39.580 38.487 0.166 0.000 1.490 44 N HN 0.315 nan 8.380 nan 0.000 0.486 45 N N 0.948 119.786 118.700 0.231 0.000 2.479 45 N HA 0.397 5.137 4.740 -0.000 0.000 0.261 45 N C -1.661 174.069 175.510 0.367 0.000 0.979 45 N CA -0.161 53.074 53.050 0.308 0.000 0.930 45 N CB 0.807 39.440 38.487 0.244 0.000 1.172 45 N HN 0.569 nan 8.380 nan 0.000 0.499 46 F N 3.058 123.210 119.950 0.335 0.000 3.159 46 F HA 0.103 4.630 4.527 -0.000 0.000 0.394 46 F C -0.123 175.926 175.800 0.416 0.000 1.214 46 F CA -0.635 57.553 58.000 0.312 0.000 1.241 46 F CB 0.412 39.604 39.000 0.321 0.000 2.238 46 F HN 0.358 nan 8.300 nan 0.000 0.658 47 Y N 1.124 121.696 120.300 0.454 0.000 2.446 47 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 47 Y C 1.829 177.782 175.900 0.088 0.000 1.159 47 Y CA 1.235 59.515 58.100 0.300 0.000 1.297 47 Y CB -0.513 38.191 38.460 0.407 0.000 0.974 47 Y HN 0.517 nan 8.280 nan 0.000 0.557 48 E N -1.333 118.935 120.200 0.112 0.000 2.347 48 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 48 E C 0.752 176.829 176.600 -0.871 0.000 1.008 48 E CA 0.838 56.897 56.400 -0.568 0.000 0.852 48 E CB -0.298 28.976 29.700 -0.710 0.000 0.783 48 E HN 0.437 nan 8.360 nan 0.000 0.505 49 F N -0.595 119.231 119.950 -0.208 0.000 2.698 49 F HA 0.418 4.945 4.527 -0.000 0.000 0.304 49 F C 0.672 176.394 175.800 -0.130 0.000 1.108 49 F CA -0.031 57.836 58.000 -0.222 0.000 1.263 49 F CB 1.206 40.011 39.000 -0.325 0.000 1.013 49 F HN -0.034 nan 8.300 nan 0.000 0.532 50 G N 0.139 108.923 108.800 -0.027 0.000 2.576 50 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 50 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 50 G C 0.154 174.941 174.900 -0.187 0.000 1.242 50 G CA -0.899 44.132 45.100 -0.114 0.000 0.819 50 G HN 0.110 nan 8.290 nan 0.000 0.655 51 L N 0.032 121.023 121.223 -0.387 0.000 2.156 51 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 51 L C 1.051 177.808 176.870 -0.188 0.000 1.095 51 L CA 0.597 55.127 54.840 -0.518 0.000 0.770 51 L CB -0.405 41.309 42.059 -0.574 0.000 0.914 51 L HN 0.480 nan 8.230 nan 0.000 0.439 52 D N 0.772 121.096 120.400 -0.127 0.000 2.341 52 D HA 0.035 4.675 4.640 -0.000 0.000 0.245 52 D C 0.943 177.201 176.300 -0.071 0.000 1.106 52 D CA -0.185 53.768 54.000 -0.077 0.000 0.905 52 D CB 1.043 41.808 40.800 -0.059 0.000 1.202 52 D HN -0.061 nan 8.370 nan 0.000 0.426 53 K N 0.909 121.217 120.400 -0.152 0.000 2.360 53 K HA -0.125 4.195 4.320 -0.000 0.000 0.201 53 K C 1.291 177.809 176.600 -0.137 0.000 1.046 53 K CA 0.557 56.679 56.287 -0.274 0.000 0.940 53 K CB -0.008 32.084 32.500 -0.680 0.000 0.748 53 K HN 0.419 nan 8.250 nan 0.000 0.465 54 A N 0.750 123.528 122.820 -0.071 0.000 2.169 54 A HA -0.011 4.308 4.320 -0.000 0.000 0.210 54 A C 1.404 178.975 177.584 -0.021 0.000 1.168 54 A CA 0.303 52.321 52.037 -0.032 0.000 0.813 54 A CB 0.152 19.138 19.000 -0.023 0.000 0.861 54 A HN 0.053 nan 8.150 nan 0.000 0.481 55 D N 0.932 121.323 120.400 -0.014 0.000 2.123 55 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 55 D C -0.419 175.889 176.300 0.013 0.000 0.992 55 D CA 1.783 55.783 54.000 0.000 0.000 0.833 55 D CB -1.189 39.611 40.800 0.000 0.000 0.954 55 D HN 0.368 nan 8.370 nan 0.000 0.455 56 P HA -0.120 nan 4.420 nan 0.000 0.215 56 P C 1.289 178.512 177.300 -0.128 0.000 1.157 56 P CA 1.814 64.920 63.100 0.009 0.000 0.863 56 P CB 0.004 31.822 31.700 0.197 0.000 0.787 57 A N 0.532 123.320 122.820 -0.053 0.000 1.978 57 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 57 A C 2.371 179.897 177.584 -0.097 0.000 1.170 57 A CA 2.154 54.150 52.037 -0.069 0.000 0.636 57 A CB -1.457 17.526 19.000 -0.028 0.000 0.810 57 A HN 0.288 nan 8.150 nan 0.000 0.448 58 A N -1.418 121.352 122.820 -0.083 0.000 2.275 58 A HA 0.147 4.467 4.320 -0.000 0.000 0.212 58 A C 1.384 178.909 177.584 -0.100 0.000 1.201 58 A CA 0.789 52.780 52.037 -0.076 0.000 0.843 58 A CB -0.078 18.895 19.000 -0.045 0.000 0.873 58 A HN 0.527 nan 8.150 nan 0.000 0.492 59 N N -1.237 117.362 118.700 -0.168 0.000 2.218 59 N HA 0.099 4.838 4.740 -0.000 0.000 0.224 59 N C 1.517 176.750 175.510 -0.461 0.000 1.248 59 N CA 0.817 53.761 53.050 -0.177 0.000 0.875 59 N CB 0.002 38.488 38.487 -0.001 0.000 1.165 59 N HN 0.296 nan 8.380 nan 0.000 0.485 60 A N 1.100 123.396 122.820 -0.872 0.000 2.131 60 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 60 A C 2.183 179.416 177.584 -0.585 0.000 1.158 60 A CA 1.794 53.008 52.037 -1.371 0.000 0.665 60 A CB -1.035 17.356 19.000 -1.015 0.000 0.795 60 A HN 0.298 nan 8.150 nan 0.000 0.460 61 G N 0.253 108.857 108.800 -0.327 0.000 2.462 61 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 61 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 61 G C 1.739 176.578 174.900 -0.102 0.000 1.121 61 G CA 1.452 46.453 45.100 -0.165 0.000 0.758 61 G HN 0.861 nan 8.290 nan 0.000 0.559 62 S N -0.649 114.997 115.700 -0.091 0.000 2.555 62 S HA 0.204 4.674 4.470 -0.000 0.000 0.230 62 S C 0.980 175.608 174.600 0.047 0.000 0.978 62 S CA -0.199 57.999 58.200 -0.004 0.000 0.934 62 S CB -0.015 63.206 63.200 0.035 0.000 0.766 62 S HN 0.214 nan 8.310 nan 0.000 0.533 63 L N 2.293 123.543 121.223 0.044 0.000 2.290 63 L HA 0.327 4.667 4.340 -0.000 0.000 0.284 63 L C -0.402 176.541 176.870 0.121 0.000 1.078 63 L CA -0.291 54.631 54.840 0.138 0.000 0.815 63 L CB 0.863 43.048 42.059 0.211 0.000 1.162 63 L HN 0.150 nan 8.230 nan 0.000 0.435 64 K N 2.941 123.439 120.400 0.164 0.000 2.250 64 K HA 0.109 4.429 4.320 -0.000 0.000 0.285 64 K C 0.837 177.615 176.600 0.297 0.000 1.097 64 K CA -0.101 56.286 56.287 0.166 0.000 0.913 64 K CB 0.649 33.230 32.500 0.134 0.000 1.179 64 K HN 0.622 nan 8.250 nan 0.000 0.462 65 T N -1.215 113.473 114.554 0.224 0.000 3.163 65 T HA 0.050 4.399 4.350 -0.000 0.000 0.252 65 T C -0.091 174.809 174.700 0.334 0.000 1.056 65 T CA -0.285 61.962 62.100 0.246 0.000 0.947 65 T CB -0.000 68.858 68.868 -0.017 0.000 1.016 65 T HN 0.350 nan 8.240 nan 0.000 0.554 66 D N 1.940 122.473 120.400 0.222 0.000 2.738 66 D HA 0.334 4.974 4.640 -0.000 0.000 0.218 66 D C -2.477 173.860 176.300 0.062 0.000 1.345 66 D CA -1.200 52.827 54.000 0.045 0.000 0.943 66 D CB 2.071 42.624 40.800 -0.412 0.000 1.514 66 D HN 0.104 nan 8.370 nan 0.000 0.585 67 P HA 0.238 nan 4.420 nan 0.000 0.272 67 P C -0.641 176.889 177.300 0.383 0.000 1.254 67 P CA -0.531 62.683 63.100 0.191 0.000 0.795 67 P CB 0.901 32.674 31.700 0.121 0.000 1.022 68 W N -1.075 120.320 121.300 0.160 0.000 3.213 68 W HA 0.300 4.960 4.660 -0.000 0.000 0.318 68 W C -1.732 174.863 176.519 0.127 0.000 1.248 68 W CA -0.471 56.969 57.345 0.157 0.000 1.187 68 W CB 2.535 32.121 29.460 0.210 0.000 1.403 68 W HN 0.224 nan 8.180 nan 0.000 0.556 69 T N 4.980 119.292 114.554 -0.403 0.000 3.038 69 T HA 0.280 4.630 4.350 -0.000 0.000 0.344 69 T C -0.656 173.979 174.700 -0.108 0.000 1.054 69 T CA -0.420 61.591 62.100 -0.149 0.000 1.092 69 T CB 0.563 69.341 68.868 -0.150 0.000 1.031 69 T HN 0.282 nan 8.240 nan 0.000 0.482 70 L N 3.735 125.047 121.223 0.148 0.000 2.260 70 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 70 L C 0.023 176.970 176.870 0.129 0.000 1.057 70 L CA -0.473 54.490 54.840 0.204 0.000 0.811 70 L CB 0.679 42.930 42.059 0.320 0.000 1.184 70 L HN 0.417 nan 8.230 nan 0.000 0.429 71 K N 5.708 126.161 120.400 0.087 0.000 2.307 71 K HA 0.437 4.757 4.320 -0.000 0.000 0.263 71 K C -0.887 175.748 176.600 0.058 0.000 0.973 71 K CA -0.755 55.569 56.287 0.062 0.000 0.846 71 K CB 1.163 33.682 32.500 0.030 0.000 1.100 71 K HN 0.451 nan 8.250 nan 0.000 0.438 72 I N 4.225 124.830 120.570 0.058 0.000 2.307 72 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 72 I C 0.480 176.612 176.117 0.025 0.000 1.021 72 I CA -0.137 61.187 61.300 0.040 0.000 1.224 72 I CB 0.108 38.144 38.000 0.060 0.000 1.376 72 I HN 0.682 nan 8.210 nan 0.000 0.470 73 S N 4.032 119.736 115.700 0.007 0.000 2.971 73 S HA 0.982 5.452 4.470 -0.000 0.000 0.320 73 S C 0.284 174.883 174.600 -0.002 0.000 1.111 73 S CA -0.083 58.120 58.200 0.006 0.000 0.870 73 S CB 1.835 65.038 63.200 0.005 0.000 1.331 73 S HN 1.182 nan 8.310 nan 0.000 0.635 74 G N 0.743 109.543 108.800 0.001 0.000 2.512 74 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.240 74 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.240 74 G C -0.560 174.344 174.900 0.007 0.000 1.246 74 G CA 0.041 45.142 45.100 0.002 0.000 0.919 74 G HN 0.826 nan 8.290 nan 0.000 0.577 75 E N 0.819 121.026 120.200 0.010 0.000 2.574 75 E HA 0.366 4.716 4.350 -0.000 0.000 0.306 75 E C 0.196 176.805 176.600 0.014 0.000 1.166 75 E CA 0.418 56.827 56.400 0.015 0.000 1.263 75 E CB -0.386 29.327 29.700 0.022 0.000 1.078 75 E HN 0.575 nan 8.360 nan 0.000 0.481 76 V N 0.221 120.143 119.914 0.014 0.000 2.962 76 V HA 0.436 4.556 4.120 -0.000 0.000 0.313 76 V C 0.832 176.937 176.094 0.018 0.000 1.099 76 V CA -0.248 62.062 62.300 0.018 0.000 0.971 76 V CB 2.028 33.862 31.823 0.019 0.000 1.028 76 V HN 0.358 nan 8.190 nan 0.000 0.430 77 A N 2.429 125.262 122.820 0.021 0.000 1.997 77 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 77 A C 0.967 178.563 177.584 0.021 0.000 1.178 77 A CA 0.642 52.690 52.037 0.019 0.000 0.698 77 A CB 0.119 19.130 19.000 0.019 0.000 0.842 77 A HN 0.682 nan 8.150 nan 0.000 0.458 78 K N 1.487 121.903 120.400 0.026 0.000 2.602 78 K HA 0.254 4.574 4.320 -0.000 0.000 0.201 78 K C -2.919 173.701 176.600 0.033 0.000 1.070 78 K CA -1.905 54.398 56.287 0.028 0.000 1.026 78 K CB 1.022 33.541 32.500 0.031 0.000 1.534 78 K HN 0.233 nan 8.250 nan 0.000 0.560 79 P HA -0.043 nan 4.420 nan 0.000 0.262 79 P C -0.218 177.104 177.300 0.036 0.000 1.199 79 P CA 0.273 63.392 63.100 0.031 0.000 0.763 79 P CB 0.460 32.174 31.700 0.023 0.000 0.790 80 L N 1.107 122.360 121.223 0.049 0.000 2.341 80 L HA 0.958 5.298 4.340 -0.000 0.000 0.267 80 L C 0.102 177.009 176.870 0.061 0.000 1.022 80 L CA -0.868 54.005 54.840 0.055 0.000 0.844 80 L CB 1.416 43.517 42.059 0.070 0.000 1.436 80 L HN 0.235 nan 8.230 nan 0.000 0.483 81 T N 0.443 115.037 114.554 0.066 0.000 3.295 81 T HA 0.594 4.943 4.350 -0.000 0.000 0.331 81 T C -1.460 173.294 174.700 0.089 0.000 1.142 81 T CA -0.343 61.802 62.100 0.074 0.000 1.078 81 T CB 1.060 69.958 68.868 0.050 0.000 1.150 81 T HN 0.416 nan 8.240 nan 0.000 0.465 82 L N 5.042 126.340 121.223 0.126 0.000 2.325 82 L HA 0.658 4.997 4.340 -0.000 0.000 0.278 82 L C 0.146 177.117 176.870 0.169 0.000 1.023 82 L CA -0.377 54.551 54.840 0.147 0.000 0.811 82 L CB 1.736 43.915 42.059 0.200 0.000 1.249 82 L HN 0.795 nan 8.230 nan 0.000 0.431 83 D N -1.450 119.045 120.400 0.158 0.000 2.384 83 D HA 0.190 4.830 4.640 -0.000 0.000 0.250 83 D C 0.970 177.419 176.300 0.248 0.000 1.029 83 D CA -0.481 53.638 54.000 0.199 0.000 0.990 83 D CB 0.348 41.239 40.800 0.152 0.000 1.175 83 D HN 0.590 nan 8.370 nan 0.000 0.532 84 H N -0.369 118.841 119.070 0.234 0.000 2.325 84 H HA -0.224 4.332 4.556 -0.000 0.000 0.293 84 H C 0.915 176.327 175.328 0.139 0.000 1.106 84 H CA 2.564 58.739 56.048 0.212 0.000 1.247 84 H CB 0.147 30.025 29.762 0.193 0.000 1.359 84 H HN 0.437 nan 8.280 nan 0.000 0.488 85 D N -0.362 120.171 120.400 0.221 0.000 2.178 85 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 85 D C 1.535 177.869 176.300 0.056 0.000 0.974 85 D CA 1.114 55.199 54.000 0.141 0.000 0.841 85 D CB -0.120 40.769 40.800 0.147 0.000 0.953 85 D HN 0.529 nan 8.370 nan 0.000 0.478 86 D N 1.069 121.507 120.400 0.062 0.000 2.104 86 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 86 D C 2.410 178.744 176.300 0.056 0.000 0.994 86 D CA 0.406 54.427 54.000 0.035 0.000 0.830 86 D CB -0.449 40.390 40.800 0.065 0.000 0.959 86 D HN 0.255 nan 8.370 nan 0.000 0.452 87 L N 0.394 121.667 121.223 0.083 0.000 2.103 87 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 87 L C 2.228 179.194 176.870 0.159 0.000 1.080 87 L CA 1.891 56.816 54.840 0.142 0.000 0.764 87 L CB -0.894 41.163 42.059 -0.003 0.000 0.890 87 L HN 0.186 nan 8.230 nan 0.000 0.435 88 T N -4.457 110.134 114.554 0.062 0.000 2.990 88 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 88 T C 1.801 176.545 174.700 0.073 0.000 1.041 88 T CA -0.187 61.966 62.100 0.089 0.000 1.010 88 T CB 0.309 69.215 68.868 0.062 0.000 1.003 88 T HN 0.257 nan 8.240 nan 0.000 0.499 89 R N 0.068 120.585 120.500 0.028 0.000 2.221 89 R HA 0.366 4.706 4.340 -0.000 0.000 0.195 89 R C 2.455 178.696 176.300 -0.098 0.000 0.956 89 R CA -0.408 55.686 56.100 -0.010 0.000 1.064 89 R CB 0.027 30.325 30.300 -0.005 0.000 1.049 89 R HN -0.031 nan 8.270 nan 0.000 0.534 90 R N 0.758 121.153 120.500 -0.175 0.000 2.105 90 R HA -0.007 4.333 4.340 -0.000 0.000 0.239 90 R C -0.177 175.666 176.300 -0.761 0.000 1.135 90 R CA 1.424 57.245 56.100 -0.466 0.000 0.967 90 R CB -0.019 29.952 30.300 -0.549 0.000 0.861 90 R HN -0.016 nan 8.270 nan 0.000 0.442 91 F N 0.438 120.185 119.950 -0.340 0.000 2.563 91 F HA 0.419 4.946 4.527 -0.000 0.000 0.316 91 F C -1.881 173.837 175.800 -0.138 0.000 1.076 91 F CA -2.864 54.935 58.000 -0.335 0.000 0.921 91 F CB 1.520 40.078 39.000 -0.737 0.000 1.209 91 F HN -0.102 nan 8.300 nan 0.000 0.462 92 P HA 0.089 nan 4.420 nan 0.000 0.267 92 P C -0.765 176.670 177.300 0.224 0.000 1.209 92 P CA -0.075 63.120 63.100 0.157 0.000 0.763 92 P CB 0.712 32.495 31.700 0.138 0.000 0.816 93 L N 3.933 125.295 121.223 0.231 0.000 2.397 93 L HA 0.237 4.576 4.340 -0.000 0.000 0.271 93 L C 1.139 178.167 176.870 0.263 0.000 1.148 93 L CA 0.547 55.542 54.840 0.259 0.000 0.825 93 L CB -0.174 42.043 42.059 0.263 0.000 1.117 93 L HN 0.438 nan 8.230 nan 0.000 0.456 94 E N 1.420 121.731 120.200 0.186 0.000 2.340 94 E HA 0.380 4.730 4.350 -0.000 0.000 0.273 94 E C -1.241 175.370 176.600 0.019 0.000 0.891 94 E CA -0.839 55.673 56.400 0.187 0.000 0.757 94 E CB 2.408 32.234 29.700 0.209 0.000 1.231 94 E HN 0.462 nan 8.360 nan 0.000 0.439 95 E N 2.511 122.748 120.200 0.062 0.000 2.174 95 E HA 0.277 4.627 4.350 -0.000 0.000 0.282 95 E C -0.954 175.633 176.600 -0.020 0.000 0.992 95 E CA -0.480 55.848 56.400 -0.119 0.000 0.803 95 E CB 0.783 30.463 29.700 -0.033 0.000 1.090 95 E HN 0.333 nan 8.360 nan 0.000 0.396 96 R N 4.447 124.833 120.500 -0.189 0.000 2.575 96 R HA 0.438 4.778 4.340 -0.000 0.000 0.293 96 R C -0.598 175.505 176.300 -0.327 0.000 0.983 96 R CA -0.708 55.219 56.100 -0.288 0.000 0.887 96 R CB 1.622 31.375 30.300 -0.912 0.000 1.184 96 R HN 0.533 nan 8.270 nan 0.000 0.445 97 I N 4.130 124.644 120.570 -0.094 0.000 2.307 97 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 97 I C -0.467 175.785 176.117 0.225 0.000 1.054 97 I CA -0.248 61.043 61.300 -0.014 0.000 1.218 97 I CB 0.313 38.337 38.000 0.040 0.000 1.398 97 I HN 0.433 nan 8.210 nan 0.000 0.475 98 Y N 5.551 125.952 120.300 0.170 0.000 2.528 98 Y HA 0.535 5.085 4.550 -0.000 0.000 0.335 98 Y C 0.396 176.453 175.900 0.261 0.000 1.093 98 Y CA -1.499 56.772 58.100 0.285 0.000 1.134 98 Y CB 1.733 40.362 38.460 0.281 0.000 1.253 98 Y HN 0.459 nan 8.280 nan 0.000 0.478 99 R N 2.527 123.313 120.500 0.477 0.000 2.349 99 R HA 0.406 4.746 4.340 -0.000 0.000 0.299 99 R C -1.035 175.446 176.300 0.300 0.000 1.027 99 R CA -0.666 55.617 56.100 0.306 0.000 0.958 99 R CB 1.426 31.837 30.300 0.184 0.000 1.047 99 R HN 0.541 nan 8.270 nan 0.000 0.468 100 M N 3.450 123.207 119.600 0.261 0.000 2.043 100 M HA 0.240 4.720 4.480 -0.000 0.000 0.322 100 M C -1.117 175.221 176.300 0.062 0.000 0.962 100 M CA -1.024 54.394 55.300 0.196 0.000 0.927 100 M CB 1.045 33.842 32.600 0.328 0.000 1.466 100 M HN 0.715 nan 8.290 nan 0.000 0.412 101 R N 4.077 124.561 120.500 -0.027 0.000 2.265 101 R HA 0.445 4.785 4.340 -0.000 0.000 0.328 101 R C -1.098 175.078 176.300 -0.206 0.000 0.969 101 R CA -0.226 55.820 56.100 -0.091 0.000 0.832 101 R CB 0.739 31.038 30.300 -0.002 0.000 1.139 101 R HN 0.790 nan 8.270 nan 0.000 0.457 102 C N 4.315 123.293 119.300 -0.536 0.000 2.398 102 C HA 0.318 4.778 4.460 -0.000 0.000 0.364 102 C C 1.875 176.645 174.990 -0.367 0.000 1.219 102 C CA -0.631 58.014 59.018 -0.622 0.000 2.312 102 C CB 0.901 27.826 27.740 -1.359 0.000 2.428 102 C HN 0.872 nan 8.230 nan 0.000 0.564 103 V N 3.261 123.022 119.914 -0.255 0.000 2.594 103 V HA -0.106 4.014 4.120 -0.000 0.000 0.253 103 V C 2.177 178.208 176.094 -0.105 0.000 1.069 103 V CA 2.341 64.435 62.300 -0.344 0.000 1.082 103 V CB -0.685 30.996 31.823 -0.237 0.000 0.680 103 V HN 0.998 nan 8.190 nan 0.000 0.469 104 E N 0.086 120.152 120.200 -0.225 0.000 2.510 104 E HA 0.028 4.378 4.350 -0.000 0.000 0.202 104 E C 1.273 177.588 176.600 -0.476 0.000 1.072 104 E CA 0.612 56.800 56.400 -0.352 0.000 0.883 104 E CB -0.242 29.389 29.700 -0.115 0.000 0.818 104 E HN 0.734 nan 8.360 nan 0.000 0.548 105 A N -0.036 122.596 122.820 -0.313 0.000 3.294 105 A HA -0.126 4.194 4.320 -0.000 0.000 0.242 105 A C -0.079 177.502 177.584 -0.005 0.000 1.282 105 A CA 0.828 52.762 52.037 -0.172 0.000 1.197 105 A CB -2.414 16.410 19.000 -0.293 0.000 1.145 105 A HN 0.496 nan 8.150 nan 0.000 0.898 106 W N 0.078 121.363 121.300 -0.025 0.000 2.627 106 W HA 0.779 5.439 4.660 -0.000 0.000 0.339 106 W C -0.047 176.525 176.519 0.088 0.000 1.058 106 W CA -0.183 57.180 57.345 0.030 0.000 1.223 106 W CB 1.165 30.662 29.460 0.061 0.000 1.389 106 W HN 0.954 nan 8.180 nan 0.000 0.541 107 S N 2.743 118.698 115.700 0.424 0.000 2.667 107 S HA 0.846 5.316 4.470 -0.000 0.000 0.292 107 S C -0.640 174.233 174.600 0.456 0.000 1.126 107 S CA -1.007 57.397 58.200 0.340 0.000 0.881 107 S CB 2.626 65.980 63.200 0.256 0.000 1.132 107 S HN 0.618 nan 8.310 nan 0.000 0.492 108 M N 0.449 120.289 119.600 0.401 0.000 2.744 108 M HA 0.632 5.112 4.480 -0.000 0.000 0.283 108 M C -1.621 174.915 176.300 0.393 0.000 1.275 108 M CA -0.989 54.511 55.300 0.333 0.000 0.796 108 M CB 2.238 34.983 32.600 0.241 0.000 1.739 108 M HN 0.476 nan 8.290 nan 0.000 0.454 109 V N 1.782 121.884 119.914 0.314 0.000 2.524 109 V HA 0.537 4.657 4.120 -0.000 0.000 0.297 109 V C -1.040 175.039 176.094 -0.026 0.000 1.035 109 V CA -0.640 61.779 62.300 0.199 0.000 0.867 109 V CB 2.061 34.026 31.823 0.236 0.000 1.004 109 V HN 0.604 nan 8.190 nan 0.000 0.426 110 V N 6.925 126.709 119.914 -0.217 0.000 2.604 110 V HA 0.550 4.670 4.120 -0.000 0.000 0.305 110 V C -2.389 173.230 176.094 -0.792 0.000 1.043 110 V CA -1.944 59.937 62.300 -0.700 0.000 0.888 110 V CB 2.754 33.761 31.823 -1.361 0.000 0.995 110 V HN 0.727 nan 8.190 nan 0.000 0.429 111 P HA 0.219 nan 4.420 nan 0.000 0.234 111 P C -0.745 176.198 177.300 -0.596 0.000 1.799 111 P CA -0.378 62.356 63.100 -0.610 0.000 1.118 111 P CB 0.032 31.369 31.700 -0.605 0.000 1.827 112 W N 3.258 124.346 121.300 -0.352 0.000 2.049 112 W HA 0.412 5.072 4.660 -0.000 0.000 0.356 112 W C 0.703 176.984 176.519 -0.398 0.000 1.323 112 W CA -0.493 56.647 57.345 -0.342 0.000 1.336 112 W CB 0.564 29.828 29.460 -0.327 0.000 1.176 112 W HN 0.128 nan 8.180 nan 0.000 0.623 113 I N 1.607 122.145 120.570 -0.054 0.000 2.534 113 I HA 0.723 4.893 4.170 -0.000 0.000 0.288 113 I C 0.338 176.378 176.117 -0.129 0.000 1.077 113 I CA -0.434 60.737 61.300 -0.214 0.000 1.051 113 I CB 1.615 39.398 38.000 -0.362 0.000 1.234 113 I HN 0.607 nan 8.210 nan 0.000 0.425 114 G N 4.925 113.658 108.800 -0.112 0.000 2.341 114 G HA2 0.506 4.466 3.960 -0.000 0.000 0.299 114 G HA3 0.506 4.466 3.960 -0.000 0.000 0.299 114 G C -1.922 172.965 174.900 -0.021 0.000 1.274 114 G CA -0.692 44.341 45.100 -0.113 0.000 0.853 114 G HN 0.499 nan 8.290 nan 0.000 0.493 115 F N -0.762 119.115 119.950 -0.121 0.000 2.551 115 F HA 0.826 5.353 4.527 -0.000 0.000 0.316 115 F C -2.490 173.159 175.800 -0.252 0.000 1.089 115 F CA -3.095 54.816 58.000 -0.149 0.000 0.915 115 F CB 1.826 40.737 39.000 -0.148 0.000 1.186 115 F HN 0.351 nan 8.300 nan 0.000 0.456 116 P HA -0.082 nan 4.420 nan 0.000 0.265 116 P C 0.687 177.760 177.300 -0.379 0.000 1.193 116 P CA -0.095 62.806 63.100 -0.332 0.000 0.765 116 P CB 1.375 32.810 31.700 -0.441 0.000 0.823 117 L N 4.644 125.703 121.223 -0.274 0.000 2.127 117 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 117 L C 2.515 179.345 176.870 -0.068 0.000 1.089 117 L CA 2.147 56.899 54.840 -0.146 0.000 0.757 117 L CB -1.704 40.340 42.059 -0.024 0.000 0.899 117 L HN 0.533 nan 8.230 nan 0.000 0.434 118 H N -1.659 117.427 119.070 0.026 0.000 2.422 118 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 118 H C 1.951 177.299 175.328 0.033 0.000 1.098 118 H CA 1.747 57.816 56.048 0.035 0.000 1.315 118 H CB -0.691 29.091 29.762 0.034 0.000 1.382 118 H HN 0.348 nan 8.280 nan 0.000 0.523 119 K N 0.322 120.639 120.400 -0.137 0.000 2.097 119 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 119 K C 2.202 178.785 176.600 -0.028 0.000 1.049 119 K CA 1.146 57.432 56.287 -0.002 0.000 0.933 119 K CB -0.072 32.363 32.500 -0.108 0.000 0.717 119 K HN 0.335 nan 8.250 nan 0.000 0.442 120 L N 1.049 122.147 121.223 -0.207 0.000 2.072 120 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 120 L C 2.062 178.987 176.870 0.092 0.000 1.079 120 L CA 1.077 55.877 54.840 -0.067 0.000 0.752 120 L CB -0.092 41.958 42.059 -0.016 0.000 0.906 120 L HN 0.214 nan 8.230 nan 0.000 0.436 121 L N -0.460 120.807 121.223 0.074 0.000 2.141 121 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 121 L C 2.832 179.759 176.870 0.094 0.000 1.094 121 L CA 0.925 55.813 54.840 0.081 0.000 0.763 121 L CB -0.813 41.291 42.059 0.076 0.000 0.908 121 L HN 0.284 nan 8.230 nan 0.000 0.437 122 A N 0.483 123.374 122.820 0.119 0.000 1.883 122 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 122 A C 2.288 179.938 177.584 0.110 0.000 1.186 122 A CA 1.411 53.518 52.037 0.115 0.000 0.624 122 A CB -0.728 18.358 19.000 0.143 0.000 0.822 122 A HN 0.326 nan 8.150 nan 0.000 0.444 123 L N -0.835 120.474 121.223 0.145 0.000 2.013 123 L HA -0.280 4.059 4.340 -0.000 0.000 0.212 123 L C 3.042 179.967 176.870 0.092 0.000 1.073 123 L CA 1.431 56.349 54.840 0.130 0.000 0.753 123 L CB -0.548 41.620 42.059 0.182 0.000 0.890 123 L HN 0.483 nan 8.230 nan 0.000 0.432 124 A N -0.933 121.942 122.820 0.092 0.000 2.121 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 124 A C 0.697 178.311 177.584 0.050 0.000 1.154 124 A CA 0.456 52.533 52.037 0.066 0.000 0.679 124 A CB -0.328 18.708 19.000 0.061 0.000 0.795 124 A HN 0.587 nan 8.150 nan 0.000 0.458 125 E N -0.583 119.649 120.200 0.053 0.000 2.560 125 E HA -0.132 4.218 4.350 -0.000 0.000 0.158 125 E C -2.419 174.200 176.600 0.032 0.000 1.709 125 E CA 0.268 56.693 56.400 0.041 0.000 0.653 125 E CB -1.407 28.314 29.700 0.035 0.000 1.090 125 E HN 0.556 nan 8.360 nan 0.000 0.355 126 P HA -0.069 nan 4.420 nan 0.000 0.269 126 P C 0.302 177.613 177.300 0.018 0.000 1.209 126 P CA 0.163 63.277 63.100 0.023 0.000 0.776 126 P CB 0.685 32.398 31.700 0.023 0.000 0.876 127 T N -2.054 112.509 114.554 0.016 0.000 2.882 127 T HA 0.129 4.478 4.350 -0.000 0.000 0.287 127 T C 1.561 176.268 174.700 0.011 0.000 1.014 127 T CA -0.016 62.092 62.100 0.014 0.000 1.049 127 T CB 0.113 68.989 68.868 0.014 0.000 1.001 127 T HN 0.414 nan 8.240 nan 0.000 0.525 128 S N 1.387 117.092 115.700 0.009 0.000 2.488 128 S HA -0.155 4.315 4.470 -0.000 0.000 0.246 128 S C 1.332 175.937 174.600 0.008 0.000 0.992 128 S CA 0.813 59.016 58.200 0.006 0.000 0.963 128 S CB -0.668 62.535 63.200 0.005 0.000 0.754 128 S HN 0.762 nan 8.310 nan 0.000 0.519 129 N N 1.725 120.433 118.700 0.013 0.000 2.353 129 N HA 0.282 5.022 4.740 -0.000 0.000 0.185 129 N C 0.313 175.840 175.510 0.028 0.000 1.098 129 N CA 0.635 53.696 53.050 0.019 0.000 0.872 129 N CB 0.127 38.627 38.487 0.020 0.000 0.970 129 N HN 0.568 nan 8.380 nan 0.000 0.467 130 A N 1.096 123.929 122.820 0.022 0.000 2.451 130 A HA 0.181 4.501 4.320 -0.000 0.000 0.266 130 A C 0.985 178.575 177.584 0.010 0.000 1.119 130 A CA 0.132 52.186 52.037 0.029 0.000 0.786 130 A CB 0.399 19.412 19.000 0.021 0.000 1.061 130 A HN 0.096 nan 8.150 nan 0.000 0.503 131 K N 1.090 121.507 120.400 0.028 0.000 2.435 131 K HA 0.194 4.514 4.320 -0.000 0.000 0.199 131 K C -1.018 175.368 176.600 -0.356 0.000 1.153 131 K CA 0.552 56.761 56.287 -0.130 0.000 0.974 131 K CB 0.592 33.042 32.500 -0.084 0.000 0.997 131 K HN 0.765 nan 8.250 nan 0.000 0.547 132 Y N -0.520 119.807 120.300 0.044 0.000 2.588 132 Y HA 0.381 4.931 4.550 -0.000 0.000 0.343 132 Y C -0.543 175.377 175.900 0.032 0.000 1.065 132 Y CA -1.229 56.915 58.100 0.075 0.000 1.038 132 Y CB 1.756 40.256 38.460 0.066 0.000 1.297 132 Y HN -0.423 nan 8.280 nan 0.000 0.467 133 V N 1.903 121.941 119.914 0.207 0.000 2.448 133 V HA 0.795 4.915 4.120 -0.000 0.000 0.295 133 V C -0.492 175.536 176.094 -0.110 0.000 1.025 133 V CA -0.842 61.421 62.300 -0.062 0.000 0.859 133 V CB 1.287 32.979 31.823 -0.218 0.000 0.988 133 V HN 0.838 nan 8.190 nan 0.000 0.431 134 A N 5.408 128.111 122.820 -0.195 0.000 2.271 134 A HA 0.892 5.212 4.320 -0.000 0.000 0.317 134 A C -0.981 176.502 177.584 -0.168 0.000 1.245 134 A CA -0.291 51.712 52.037 -0.056 0.000 0.857 134 A CB 0.329 19.334 19.000 0.008 0.000 1.175 134 A HN 0.594 nan 8.150 nan 0.000 0.512 135 F N 0.622 120.615 119.950 0.072 0.000 2.458 135 F HA 0.660 5.187 4.527 -0.000 0.000 0.330 135 F C 0.551 176.408 175.800 0.095 0.000 1.082 135 F CA -0.552 57.493 58.000 0.075 0.000 0.995 135 F CB 1.840 40.876 39.000 0.059 0.000 1.170 135 F HN 0.643 nan 8.300 nan 0.000 0.478 136 E N 0.758 121.135 120.200 0.296 0.000 2.275 136 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 136 E C -1.274 175.484 176.600 0.263 0.000 0.882 136 E CA -0.570 55.973 56.400 0.239 0.000 0.758 136 E CB 1.685 31.477 29.700 0.154 0.000 1.195 136 E HN 0.644 nan 8.360 nan 0.000 0.419 137 T N 3.537 118.269 114.554 0.296 0.000 2.868 137 T HA 0.222 4.572 4.350 -0.000 0.000 0.292 137 T C 0.662 175.550 174.700 0.314 0.000 1.028 137 T CA -0.386 61.905 62.100 0.319 0.000 1.059 137 T CB 0.483 69.553 68.868 0.336 0.000 0.991 137 T HN 0.501 nan 8.240 nan 0.000 0.531 138 I N 2.075 122.852 120.570 0.346 0.000 2.813 138 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 138 I C -0.808 175.469 176.117 0.267 0.000 1.196 138 I CA -0.269 61.183 61.300 0.252 0.000 1.421 138 I CB 0.316 38.472 38.000 0.261 0.000 1.365 138 I HN 0.627 nan 8.210 nan 0.000 0.591 139 Y N 6.960 127.300 120.300 0.067 0.000 2.356 139 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 139 Y C -0.368 175.540 175.900 0.014 0.000 0.958 139 Y CA -0.614 57.516 58.100 0.049 0.000 1.196 139 Y CB 1.122 39.612 38.460 0.050 0.000 1.137 139 Y HN 0.585 nan 8.280 nan 0.000 0.485 140 A N 8.758 131.337 122.820 -0.402 0.000 3.409 140 A HA 0.327 4.646 4.320 -0.000 0.000 0.282 140 A C -2.275 175.064 177.584 -0.408 0.000 1.064 140 A CA -1.116 50.731 52.037 -0.317 0.000 0.889 140 A CB 0.173 19.113 19.000 -0.101 0.000 1.251 140 A HN 0.599 nan 8.150 nan 0.000 0.538 141 P HA -0.264 nan 4.420 nan 0.000 0.217 141 P C 0.502 177.648 177.300 -0.256 0.000 1.162 141 P CA 1.752 64.579 63.100 -0.454 0.000 0.901 141 P CB -0.103 31.353 31.700 -0.406 0.000 0.793 142 E N -0.171 119.921 120.200 -0.180 0.000 1.892 142 E HA 0.167 4.517 4.350 -0.000 0.000 0.271 142 E C 0.840 177.393 176.600 -0.079 0.000 1.146 142 E CA -0.380 55.957 56.400 -0.106 0.000 1.096 142 E CB 0.226 29.886 29.700 -0.067 0.000 1.155 142 E HN 0.251 nan 8.360 nan 0.000 0.458 143 Q N 2.363 122.113 119.800 -0.083 0.000 1.277 143 Q HA 0.066 4.406 4.340 -0.000 0.000 0.129 143 Q C -0.733 175.268 176.000 0.001 0.000 0.603 143 Q CA -0.000 55.796 55.803 -0.011 0.000 0.600 143 Q CB 0.320 29.058 28.738 0.000 0.000 1.045 143 Q HN 0.571 nan 8.270 nan 0.000 0.323 144 M N 2.894 122.374 119.600 -0.200 0.000 1.987 144 M HA 0.321 4.801 4.480 -0.000 0.000 0.298 144 M C -2.124 173.934 176.300 -0.404 0.000 0.892 144 M CA -1.793 53.206 55.300 -0.501 0.000 0.885 144 M CB 1.682 33.840 32.600 -0.736 0.000 1.469 144 M HN -0.055 nan 8.290 nan 0.000 0.389 145 P HA -0.194 nan 4.420 nan 0.000 0.217 145 P C 1.326 178.493 177.300 -0.222 0.000 1.151 145 P CA 2.029 65.025 63.100 -0.174 0.000 0.849 145 P CB 0.057 31.709 31.700 -0.081 0.000 0.787 146 G N 0.241 108.848 108.800 -0.321 0.000 2.462 146 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 146 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 146 G C 1.487 176.161 174.900 -0.377 0.000 1.121 146 G CA 0.373 45.288 45.100 -0.308 0.000 0.758 146 G HN 0.399 nan 8.290 nan 0.000 0.559 147 Q N -0.527 118.961 119.800 -0.519 0.000 2.415 147 Q HA 0.118 4.458 4.340 -0.000 0.000 0.206 147 Q C 1.961 177.871 176.000 -0.150 0.000 0.946 147 Q CA 0.262 55.812 55.803 -0.423 0.000 0.951 147 Q CB 0.244 28.690 28.738 -0.487 0.000 1.026 147 Q HN 0.574 nan 8.270 nan 0.000 0.510 148 Q N -0.233 119.488 119.800 -0.131 0.000 2.391 148 Q HA 0.052 4.392 4.340 -0.000 0.000 0.243 148 Q C -0.314 175.682 176.000 -0.007 0.000 0.874 148 Q CA 0.222 55.991 55.803 -0.057 0.000 0.950 148 Q CB 0.956 29.650 28.738 -0.073 0.000 1.103 148 Q HN 0.117 nan 8.270 nan 0.000 0.544 149 D N -0.545 119.852 120.400 -0.004 0.000 2.505 149 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 149 D C 0.747 177.090 176.300 0.072 0.000 1.082 149 D CA -0.387 53.638 54.000 0.041 0.000 0.839 149 D CB 1.062 41.891 40.800 0.048 0.000 1.317 149 D HN -0.208 nan 8.370 nan 0.000 0.497 150 R N 2.611 123.173 120.500 0.103 0.000 2.113 150 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 150 R C 1.746 178.137 176.300 0.152 0.000 1.142 150 R CA 1.282 57.458 56.100 0.127 0.000 0.953 150 R CB -0.680 29.695 30.300 0.124 0.000 0.860 150 R HN 0.605 nan 8.270 nan 0.000 0.438 151 F N 0.833 120.797 119.950 0.023 0.000 2.187 151 F HA -0.090 4.437 4.527 -0.000 0.000 0.295 151 F C 2.158 177.951 175.800 -0.013 0.000 1.091 151 F CA 0.685 58.691 58.000 0.010 0.000 1.308 151 F CB 0.070 39.073 39.000 0.005 0.000 1.030 151 F HN -0.171 nan 8.300 nan 0.000 0.487 152 I N 0.592 121.092 120.570 -0.117 0.000 2.226 152 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 152 I C 2.652 178.625 176.117 -0.241 0.000 1.100 152 I CA 1.674 62.845 61.300 -0.215 0.000 1.374 152 I CB -2.233 35.713 38.000 -0.089 0.000 1.057 152 I HN 0.253 nan 8.210 nan 0.000 0.413 153 G N -0.633 108.102 108.800 -0.108 0.000 2.813 153 G HA2 0.209 4.169 3.960 -0.000 0.000 0.209 153 G HA3 0.209 4.169 3.960 -0.000 0.000 0.209 153 G C 1.417 176.400 174.900 0.139 0.000 1.150 153 G CA 0.610 45.731 45.100 0.035 0.000 0.785 153 G HN 0.586 nan 8.290 nan 0.000 0.535 154 G N -1.058 107.712 108.800 -0.050 0.000 2.159 154 G HA2 0.156 4.116 3.960 -0.000 0.000 0.256 154 G HA3 0.156 4.116 3.960 -0.000 0.000 0.256 154 G C 1.310 176.287 174.900 0.130 0.000 0.977 154 G CA 0.943 46.058 45.100 0.025 0.000 0.652 154 G HN 1.868 nan 8.290 nan 0.000 0.531 155 G N -1.272 107.589 108.800 0.102 0.000 2.176 155 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.253 155 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.253 155 G C 0.514 175.352 174.900 -0.104 0.000 0.979 155 G CA 0.594 45.715 45.100 0.035 0.000 0.641 155 G HN 1.433 nan 8.290 nan 0.000 0.530 156 L N 0.410 121.500 121.223 -0.221 0.000 2.426 156 L HA 0.364 4.704 4.340 -0.000 0.000 0.271 156 L C 1.013 177.499 176.870 -0.641 0.000 1.169 156 L CA -0.360 54.135 54.840 -0.576 0.000 0.836 156 L CB 0.784 42.339 42.059 -0.840 0.000 1.112 156 L HN 0.166 nan 8.230 nan 0.000 0.465 157 K N 2.684 122.766 120.400 -0.530 0.000 2.310 157 K HA 0.211 4.531 4.320 -0.000 0.000 0.290 157 K C -1.088 175.256 176.600 -0.427 0.000 1.077 157 K CA -0.228 55.849 56.287 -0.350 0.000 0.922 157 K CB 0.280 32.637 32.500 -0.238 0.000 1.057 157 K HN 0.283 nan 8.250 nan 0.000 0.479 158 Y N 4.347 124.651 120.300 0.006 0.000 2.354 158 Y HA 0.285 4.835 4.550 -0.000 0.000 0.322 158 Y C -1.425 174.470 175.900 -0.007 0.000 1.253 158 Y CA -1.961 56.188 58.100 0.081 0.000 1.272 158 Y CB 0.388 38.982 38.460 0.223 0.000 1.255 158 Y HN 0.619 nan 8.280 nan 0.000 0.500 159 P HA -0.028 nan 4.420 nan 0.000 0.274 159 P C -1.168 176.282 177.300 0.250 0.000 1.237 159 P CA -0.313 63.018 63.100 0.385 0.000 0.793 159 P CB 0.642 32.527 31.700 0.310 0.000 0.977 160 Y N 1.254 121.695 120.300 0.235 0.000 2.620 160 Y HA 0.245 4.795 4.550 -0.000 0.000 0.330 160 Y C -0.028 175.911 175.900 0.064 0.000 1.186 160 Y CA 0.587 58.732 58.100 0.075 0.000 1.467 160 Y CB 0.338 38.893 38.460 0.159 0.000 1.262 160 Y HN 0.173 nan 8.280 nan 0.000 0.550 161 V N 6.426 126.262 119.914 -0.131 0.000 2.925 161 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 161 V C -1.063 175.019 176.094 -0.021 0.000 1.104 161 V CA -0.412 61.907 62.300 0.032 0.000 0.954 161 V CB 2.076 33.901 31.823 0.004 0.000 1.022 161 V HN 0.893 nan 8.190 nan 0.000 0.427 162 E N 1.896 122.188 120.200 0.154 0.000 2.460 162 E HA 0.819 5.169 4.350 -0.000 0.000 0.277 162 E C -0.662 176.122 176.600 0.306 0.000 1.010 162 E CA -0.156 56.336 56.400 0.154 0.000 0.838 162 E CB 2.328 32.098 29.700 0.115 0.000 1.448 162 E HN 1.104 nan 8.360 nan 0.000 0.462 163 G N 0.023 108.980 108.800 0.261 0.000 2.601 163 G HA2 0.616 4.576 3.960 -0.000 0.000 0.291 163 G HA3 0.616 4.576 3.960 -0.000 0.000 0.291 163 G C -1.739 173.333 174.900 0.286 0.000 1.456 163 G CA -0.528 44.832 45.100 0.433 0.000 0.804 163 G HN 0.223 nan 8.290 nan 0.000 0.499 164 L N -0.079 121.442 121.223 0.497 0.000 2.393 164 L HA 0.602 4.942 4.340 -0.000 0.000 0.260 164 L C 0.425 177.634 176.870 0.565 0.000 1.002 164 L CA -1.042 54.042 54.840 0.408 0.000 0.818 164 L CB 2.705 44.966 42.059 0.336 0.000 1.369 164 L HN 0.540 nan 8.230 nan 0.000 0.412 165 R N 0.215 121.039 120.500 0.540 0.000 2.694 165 R HA 0.084 4.424 4.340 -0.000 0.000 0.268 165 R C 0.953 177.337 176.300 0.139 0.000 1.061 165 R CA -0.336 55.912 56.100 0.246 0.000 1.133 165 R CB 0.680 31.165 30.300 0.308 0.000 1.020 165 R HN 0.471 nan 8.270 nan 0.000 0.475 166 L N 2.955 124.164 121.223 -0.024 0.000 2.042 166 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 166 L C 1.540 178.449 176.870 0.064 0.000 1.076 166 L CA 2.199 57.054 54.840 0.026 0.000 0.749 166 L CB -0.528 41.513 42.059 -0.029 0.000 0.893 166 L HN 0.830 nan 8.230 nan 0.000 0.432 167 D N -1.449 118.975 120.400 0.039 0.000 2.218 167 D HA -0.217 4.423 4.640 -0.000 0.000 0.204 167 D C 1.722 178.095 176.300 0.121 0.000 0.976 167 D CA 1.422 55.447 54.000 0.042 0.000 0.853 167 D CB -0.467 40.323 40.800 -0.017 0.000 0.939 167 D HN 0.562 nan 8.370 nan 0.000 0.481 168 E N 0.580 120.900 120.200 0.200 0.000 2.046 168 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 168 E C 2.278 179.085 176.600 0.345 0.000 0.982 168 E CA 1.014 57.625 56.400 0.351 0.000 0.800 168 E CB -0.181 29.784 29.700 0.442 0.000 0.756 168 E HN 0.369 nan 8.360 nan 0.000 0.449 169 A N 1.209 124.187 122.820 0.264 0.000 1.978 169 A HA -0.159 4.160 4.320 -0.000 0.000 0.220 169 A C 2.050 179.764 177.584 0.217 0.000 1.170 169 A CA 1.241 53.426 52.037 0.246 0.000 0.636 169 A CB -0.236 18.903 19.000 0.232 0.000 0.810 169 A HN 0.133 nan 8.150 nan 0.000 0.448 170 M N -0.436 119.279 119.600 0.191 0.000 2.556 170 M HA 0.056 4.536 4.480 -0.000 0.000 0.245 170 M C 0.689 177.091 176.300 0.171 0.000 1.128 170 M CA 0.233 55.636 55.300 0.171 0.000 1.069 170 M CB -1.049 31.602 32.600 0.084 0.000 1.469 170 M HN 0.467 nan 8.290 nan 0.000 0.494 171 H N 3.833 122.976 119.070 0.122 0.000 2.964 171 H HA 0.022 4.578 4.556 -0.000 0.000 0.328 171 H C -1.524 173.895 175.328 0.151 0.000 1.030 171 H CA -0.615 55.471 56.048 0.064 0.000 1.445 171 H CB 1.128 30.885 29.762 -0.008 0.000 1.449 171 H HN 0.007 nan 8.280 nan 0.000 0.581 172 P HA -0.208 nan 4.420 nan 0.000 0.218 172 P C 1.586 179.036 177.300 0.249 0.000 1.146 172 P CA 0.631 63.830 63.100 0.165 0.000 0.820 172 P CB 0.374 32.087 31.700 0.022 0.000 0.778 173 L N -0.260 121.214 121.223 0.419 0.000 2.313 173 L HA 0.072 4.411 4.340 -0.000 0.000 0.214 173 L C 1.268 178.144 176.870 0.011 0.000 1.119 173 L CA 1.210 56.120 54.840 0.116 0.000 0.809 173 L CB -1.404 40.689 42.059 0.056 0.000 0.933 173 L HN 0.012 nan 8.230 nan 0.000 0.449 174 T N 0.889 115.538 114.554 0.158 0.000 2.780 174 T HA 0.473 4.823 4.350 -0.000 0.000 0.294 174 T C -0.445 174.183 174.700 -0.119 0.000 0.949 174 T CA -0.570 61.515 62.100 -0.024 0.000 1.074 174 T CB 0.142 69.026 68.868 0.027 0.000 0.910 174 T HN 0.223 nan 8.240 nan 0.000 0.501 175 L N 2.868 123.952 121.223 -0.232 0.000 2.388 175 L HA 0.720 5.060 4.340 -0.000 0.000 0.264 175 L C -0.606 175.976 176.870 -0.480 0.000 0.998 175 L CA -1.400 53.233 54.840 -0.345 0.000 0.817 175 L CB 2.093 43.956 42.059 -0.328 0.000 1.338 175 L HN 0.402 nan 8.230 nan 0.000 0.414 176 M N 2.444 121.630 119.600 -0.691 0.000 2.194 176 M HA 0.265 4.744 4.480 -0.000 0.000 0.347 176 M C -0.282 175.601 176.300 -0.695 0.000 1.439 176 M CA 0.334 55.175 55.300 -0.764 0.000 1.131 176 M CB 0.195 32.041 32.600 -1.256 0.000 1.733 176 M HN 0.668 nan 8.290 nan 0.000 0.467 177 T N 3.760 118.019 114.554 -0.492 0.000 2.795 177 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 177 T C 1.229 175.783 174.700 -0.244 0.000 0.980 177 T CA -0.682 61.192 62.100 -0.377 0.000 1.012 177 T CB 1.260 69.838 68.868 -0.482 0.000 0.936 177 T HN 0.577 nan 8.240 nan 0.000 0.457 178 V N 0.026 119.856 119.914 -0.140 0.000 3.502 178 V HA 0.679 4.799 4.120 -0.000 0.000 0.288 178 V C 0.587 176.664 176.094 -0.028 0.000 1.461 178 V CA 0.103 62.358 62.300 -0.076 0.000 1.029 178 V CB 0.116 31.930 31.823 -0.014 0.000 0.843 178 V HN 0.910 nan 8.190 nan 0.000 0.438 179 G N -0.584 108.210 108.800 -0.011 0.000 2.733 179 G HA2 0.590 4.550 3.960 -0.000 0.000 0.297 179 G HA3 0.590 4.550 3.960 -0.000 0.000 0.297 179 G C -2.030 172.893 174.900 0.037 0.000 1.422 179 G CA -0.196 44.910 45.100 0.009 0.000 0.942 179 G HN 0.702 nan 8.290 nan 0.000 0.510 180 V N 1.619 121.554 119.914 0.035 0.000 2.709 180 V HA 0.655 4.774 4.120 -0.000 0.000 0.308 180 V C -0.529 175.558 176.094 -0.012 0.000 1.062 180 V CA -0.612 61.658 62.300 -0.051 0.000 0.901 180 V CB 1.231 33.023 31.823 -0.051 0.000 1.003 180 V HN 1.151 nan 8.190 nan 0.000 0.425 181 Y N 5.186 125.392 120.300 -0.157 0.000 3.027 181 Y HA -0.137 4.413 4.550 -0.000 0.000 0.195 181 Y C 1.485 177.369 175.900 -0.027 0.000 1.381 181 Y CA 1.699 59.742 58.100 -0.095 0.000 1.015 181 Y CB -1.037 37.374 38.460 -0.082 0.000 1.329 181 Y HN 1.667 nan 8.280 nan 0.000 0.462 182 G N -0.373 108.471 108.800 0.073 0.000 2.228 182 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.270 182 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.270 182 G C 0.451 175.478 174.900 0.211 0.000 0.976 182 G CA 1.064 46.297 45.100 0.223 0.000 0.636 182 G HN 0.652 nan 8.290 nan 0.000 0.542 183 K N -0.438 120.032 120.400 0.117 0.000 2.439 183 K HA 0.837 5.157 4.320 -0.000 0.000 0.260 183 K C 0.410 177.055 176.600 0.074 0.000 1.032 183 K CA -0.552 55.800 56.287 0.110 0.000 0.882 183 K CB 1.275 33.836 32.500 0.100 0.000 1.420 183 K HN 0.888 nan 8.250 nan 0.000 0.455 184 A N 1.041 123.906 122.820 0.076 0.000 2.567 184 A HA 0.102 4.422 4.320 -0.000 0.000 0.236 184 A C 0.128 177.743 177.584 0.051 0.000 1.088 184 A CA -0.027 52.046 52.037 0.059 0.000 0.776 184 A CB -0.276 18.768 19.000 0.073 0.000 1.033 184 A HN 0.565 nan 8.150 nan 0.000 0.513 185 L N 2.161 123.405 121.223 0.036 0.000 2.331 185 L HA 0.289 4.629 4.340 -0.000 0.000 0.278 185 L C -1.769 175.124 176.870 0.039 0.000 1.106 185 L CA -1.672 53.196 54.840 0.047 0.000 0.824 185 L CB 0.840 42.914 42.059 0.027 0.000 1.142 185 L HN 0.525 nan 8.230 nan 0.000 0.443 186 P HA 0.129 nan 4.420 nan 0.000 0.275 186 P C -2.115 175.203 177.300 0.030 0.000 1.228 186 P CA -1.619 61.498 63.100 0.029 0.000 0.786 186 P CB 0.364 32.081 31.700 0.030 0.000 0.927 187 P HA -0.234 nan 4.420 nan 0.000 0.217 187 P C 1.073 178.426 177.300 0.089 0.000 1.148 187 P CA 1.819 64.917 63.100 -0.004 0.000 0.834 187 P CB 0.026 31.649 31.700 -0.130 0.000 0.783 188 Q N 0.373 120.193 119.800 0.034 0.000 2.181 188 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 188 Q C 1.343 177.542 176.000 0.333 0.000 0.980 188 Q CA 1.539 57.443 55.803 0.169 0.000 0.862 188 Q CB -1.286 27.498 28.738 0.077 0.000 0.905 188 Q HN 0.435 nan 8.270 nan 0.000 0.429 189 N N -0.371 118.450 118.700 0.201 0.000 2.313 189 N HA 0.262 5.002 4.740 -0.000 0.000 0.207 189 N C -0.107 175.427 175.510 0.039 0.000 1.141 189 N CA 0.524 53.664 53.050 0.151 0.000 0.830 189 N CB 0.894 39.504 38.487 0.205 0.000 1.008 189 N HN 0.353 nan 8.380 nan 0.000 0.481 190 G N -0.248 108.628 108.800 0.127 0.000 2.212 190 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.255 190 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.255 190 G C 0.262 175.149 174.900 -0.022 0.000 1.062 190 G CA 0.004 45.124 45.100 0.034 0.000 0.815 190 G HN 0.563 nan 8.290 nan 0.000 0.497 191 A N 0.387 123.204 122.820 -0.006 0.000 2.429 191 A HA 0.678 4.998 4.320 -0.000 0.000 0.242 191 A C 0.070 177.442 177.584 -0.353 0.000 1.088 191 A CA -0.161 51.793 52.037 -0.137 0.000 0.784 191 A CB 0.569 19.525 19.000 -0.073 0.000 1.038 191 A HN 0.253 nan 8.150 nan 0.000 0.501 192 P HA 0.106 nan 4.420 nan 0.000 0.245 192 P C -0.315 176.773 177.300 -0.353 0.000 1.203 192 P CA 0.620 63.454 63.100 -0.443 0.000 0.792 192 P CB 0.078 31.461 31.700 -0.529 0.000 0.997 193 V N 0.331 120.021 119.914 -0.373 0.000 2.709 193 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 193 V C -0.178 175.807 176.094 -0.182 0.000 1.062 193 V CA -0.843 61.333 62.300 -0.207 0.000 0.901 193 V CB 2.760 34.537 31.823 -0.077 0.000 1.003 193 V HN 0.000 nan 8.190 nan 0.000 0.425 194 R N 3.309 123.670 120.500 -0.232 0.000 2.566 194 R HA 0.538 4.877 4.340 -0.000 0.000 0.271 194 R C -2.219 173.847 176.300 -0.390 0.000 1.071 194 R CA -0.732 55.195 56.100 -0.289 0.000 0.915 194 R CB 2.366 32.480 30.300 -0.311 0.000 1.228 194 R HN 0.719 nan 8.270 nan 0.000 0.449 195 L N 4.333 125.307 121.223 -0.414 0.000 2.371 195 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 195 L C -0.709 175.816 176.870 -0.575 0.000 1.124 195 L CA -0.017 54.522 54.840 -0.503 0.000 0.816 195 L CB 0.661 42.340 42.059 -0.632 0.000 1.129 195 L HN 0.501 nan 8.230 nan 0.000 0.448 196 I N 6.056 126.277 120.570 -0.582 0.000 2.512 196 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 196 I C -1.043 174.747 176.117 -0.546 0.000 1.069 196 I CA -0.412 60.519 61.300 -0.614 0.000 1.056 196 I CB 1.963 39.501 38.000 -0.771 0.000 1.229 196 I HN 0.272 nan 8.210 nan 0.000 0.429 197 V N 8.373 127.915 119.914 -0.620 0.000 2.327 197 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 197 V C -1.401 174.221 176.094 -0.785 0.000 1.019 197 V CA -1.058 60.754 62.300 -0.813 0.000 0.814 197 V CB 1.242 32.470 31.823 -0.992 0.000 1.040 197 V HN 0.526 nan 8.190 nan 0.000 0.440 198 P HA -0.179 nan 4.420 nan 0.000 0.217 198 P C 1.323 178.488 177.300 -0.226 0.000 1.151 198 P CA 1.814 64.588 63.100 -0.543 0.000 0.849 198 P CB 0.119 31.099 31.700 -1.200 0.000 0.787 199 W N 0.488 121.596 121.300 -0.320 0.000 3.180 199 W HA 0.303 4.963 4.660 -0.000 0.000 0.254 199 W C 0.340 176.765 176.519 -0.157 0.000 1.318 199 W CA -0.368 56.941 57.345 -0.061 0.000 1.608 199 W CB -0.471 28.983 29.460 -0.010 0.000 1.124 199 W HN -0.209 nan 8.180 nan 0.000 0.694 200 K N 0.051 120.048 120.400 -0.672 0.000 2.258 200 K HA 0.306 4.626 4.320 -0.000 0.000 0.236 200 K C -0.883 175.315 176.600 -0.670 0.000 1.008 200 K CA -1.249 54.600 56.287 -0.729 0.000 0.869 200 K CB 1.264 33.249 32.500 -0.857 0.000 1.171 200 K HN -0.166 nan 8.250 nan 0.000 0.447 201 Y N -0.233 119.735 120.300 -0.552 0.000 2.550 201 Y HA -0.083 4.467 4.550 -0.000 0.000 0.343 201 Y C 1.883 177.362 175.900 -0.702 0.000 1.245 201 Y CA 0.143 57.891 58.100 -0.587 0.000 1.462 201 Y CB 0.435 38.527 38.460 -0.613 0.000 1.340 201 Y HN 0.902 nan 8.280 nan 0.000 0.604 202 G N 2.069 110.689 108.800 -0.300 0.000 2.485 202 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.221 202 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.221 202 G C 1.295 176.044 174.900 -0.250 0.000 1.115 202 G CA 1.065 45.991 45.100 -0.290 0.000 0.751 202 G HN 0.799 nan 8.290 nan 0.000 0.567 203 F N 0.688 120.510 119.950 -0.213 0.000 2.333 203 F HA 0.197 4.724 4.527 -0.000 0.000 0.300 203 F C 2.178 177.948 175.800 -0.050 0.000 1.083 203 F CA 0.919 58.846 58.000 -0.122 0.000 1.395 203 F CB -0.239 38.620 39.000 -0.235 0.000 1.056 203 F HN -0.096 nan 8.300 nan 0.000 0.529 204 K N 1.339 121.500 120.400 -0.399 0.000 2.288 204 K HA 0.071 4.391 4.320 -0.000 0.000 0.201 204 K C 1.404 177.787 176.600 -0.362 0.000 1.048 204 K CA 0.845 56.916 56.287 -0.360 0.000 0.956 204 K CB -0.873 31.278 32.500 -0.580 0.000 0.746 204 K HN 0.393 nan 8.250 nan 0.000 0.461 205 G N 2.530 111.104 108.800 -0.377 0.000 3.101 205 G HA2 0.117 4.077 3.960 -0.000 0.000 0.272 205 G HA3 0.117 4.077 3.960 -0.000 0.000 0.272 205 G C 0.116 174.789 174.900 -0.378 0.000 0.801 205 G CA -0.418 44.425 45.100 -0.429 0.000 1.978 205 G HN 0.222 nan 8.290 nan 0.000 0.591 206 I N 0.477 120.846 120.570 -0.336 0.000 2.880 206 I HA 0.078 4.248 4.170 -0.000 0.000 0.296 206 I C 0.356 176.271 176.117 -0.337 0.000 1.220 206 I CA 0.268 61.402 61.300 -0.277 0.000 1.435 206 I CB 0.505 38.459 38.000 -0.077 0.000 1.339 206 I HN 0.206 nan 8.210 nan 0.000 0.583 207 K N 4.827 124.980 120.400 -0.411 0.000 2.123 207 K HA 0.349 4.669 4.320 -0.000 0.000 0.248 207 K C 0.139 176.675 176.600 -0.107 0.000 0.969 207 K CA -0.528 55.534 56.287 -0.375 0.000 0.882 207 K CB 1.498 33.533 32.500 -0.776 0.000 1.080 207 K HN 0.713 nan 8.250 nan 0.000 0.441 208 S N 0.864 116.548 115.700 -0.026 0.000 3.447 208 S HA -0.173 4.297 4.470 -0.000 0.000 0.371 208 S C 0.107 174.943 174.600 0.393 0.000 0.951 208 S CA 0.142 58.434 58.200 0.153 0.000 1.269 208 S CB -1.666 61.748 63.200 0.357 0.000 0.919 208 S HN 0.439 nan 8.310 nan 0.000 0.516 209 I N 0.638 121.382 120.570 0.290 0.000 2.587 209 I HA 0.091 4.261 4.170 -0.000 0.000 0.284 209 I C 1.328 177.764 176.117 0.531 0.000 1.134 209 I CA 0.208 61.722 61.300 0.357 0.000 1.410 209 I CB 0.858 39.016 38.000 0.262 0.000 1.392 209 I HN 0.290 nan 8.210 nan 0.000 0.545 210 V N 4.709 124.844 119.914 0.369 0.000 3.645 210 V HA 0.155 4.275 4.120 -0.000 0.000 0.275 210 V C 0.466 176.634 176.094 0.123 0.000 1.356 210 V CA 0.621 63.032 62.300 0.185 0.000 1.051 210 V CB 0.800 32.614 31.823 -0.016 0.000 0.828 210 V HN 0.795 nan 8.190 nan 0.000 0.441 211 S N 0.019 115.813 115.700 0.157 0.000 2.546 211 S HA 0.651 5.121 4.470 -0.000 0.000 0.272 211 S C -1.251 173.402 174.600 0.087 0.000 1.140 211 S CA -0.560 57.700 58.200 0.101 0.000 0.920 211 S CB 1.641 64.881 63.200 0.067 0.000 1.083 211 S HN 0.176 nan 8.310 nan 0.000 0.476 212 I N 3.929 124.509 120.570 0.017 0.000 2.493 212 I HA 0.417 4.587 4.170 -0.000 0.000 0.279 212 I C -0.520 175.521 176.117 -0.126 0.000 1.045 212 I CA -0.484 60.741 61.300 -0.126 0.000 1.106 212 I CB 1.713 39.647 38.000 -0.109 0.000 1.216 212 I HN 0.528 nan 8.210 nan 0.000 0.459 213 K N 7.156 127.468 120.400 -0.145 0.000 2.323 213 K HA 0.510 4.830 4.320 -0.000 0.000 0.259 213 K C -1.025 175.524 176.600 -0.085 0.000 0.947 213 K CA -0.657 55.581 56.287 -0.083 0.000 0.819 213 K CB 1.436 33.912 32.500 -0.040 0.000 1.109 213 K HN 0.486 nan 8.250 nan 0.000 0.429 214 L N 5.007 126.201 121.223 -0.048 0.000 2.313 214 L HA 0.208 4.548 4.340 -0.000 0.000 0.282 214 L C 0.535 177.417 176.870 0.021 0.000 1.092 214 L CA 0.058 54.890 54.840 -0.012 0.000 0.831 214 L CB 0.594 42.651 42.059 -0.002 0.000 1.159 214 L HN 0.879 nan 8.230 nan 0.000 0.442 215 T N 0.134 114.726 114.554 0.063 0.000 2.926 215 T HA 0.489 4.839 4.350 -0.000 0.000 0.289 215 T C 0.958 175.733 174.700 0.124 0.000 1.054 215 T CA -0.862 61.279 62.100 0.069 0.000 1.015 215 T CB 2.221 71.114 68.868 0.042 0.000 1.167 215 T HN 0.480 nan 8.240 nan 0.000 0.526 216 R N -0.108 120.445 120.500 0.089 0.000 2.127 216 R HA 0.174 4.514 4.340 -0.000 0.000 0.217 216 R C 0.572 176.970 176.300 0.163 0.000 1.074 216 R CA 0.665 56.831 56.100 0.110 0.000 0.991 216 R CB 0.186 30.519 30.300 0.055 0.000 0.895 216 R HN 0.656 nan 8.270 nan 0.000 0.450 217 E N 0.760 120.989 120.200 0.048 0.000 2.264 217 E HA 0.168 4.518 4.350 -0.000 0.000 0.260 217 E C -0.774 175.489 176.600 -0.561 0.000 0.961 217 E CA -0.949 55.381 56.400 -0.117 0.000 0.834 217 E CB 1.339 30.963 29.700 -0.127 0.000 1.230 217 E HN -0.006 nan 8.360 nan 0.000 0.412 218 R N 2.506 122.350 120.500 -1.093 0.000 2.458 218 R HA 0.099 4.439 4.340 -0.000 0.000 0.303 218 R C -1.961 173.960 176.300 -0.632 0.000 1.013 218 R CA -0.802 54.378 56.100 -1.533 0.000 1.026 218 R CB 0.062 29.563 30.300 -1.331 0.000 0.948 218 R HN 0.249 nan 8.270 nan 0.000 0.417 219 P HA 0.260 nan 4.420 nan 0.000 0.276 219 P C -2.662 174.613 177.300 -0.041 0.000 1.261 219 P CA -1.426 61.602 63.100 -0.120 0.000 0.800 219 P CB 0.497 32.196 31.700 -0.001 0.000 1.066 220 P HA 0.203 nan 4.420 nan 0.000 0.277 220 P C -0.678 176.637 177.300 0.025 0.000 1.240 220 P CA 0.063 63.156 63.100 -0.011 0.000 0.798 220 P CB 0.535 32.205 31.700 -0.050 0.000 0.979 221 T N 1.426 115.991 114.554 0.018 0.000 2.840 221 T HA 0.199 4.549 4.350 -0.000 0.000 0.287 221 T C 1.397 176.010 174.700 -0.145 0.000 0.991 221 T CA -0.118 61.975 62.100 -0.012 0.000 0.964 221 T CB 0.972 69.896 68.868 0.094 0.000 0.954 221 T HN 0.290 nan 8.240 nan 0.000 0.438 222 T N 2.148 116.493 114.554 -0.348 0.000 2.624 222 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 222 T C 1.425 175.795 174.700 -0.550 0.000 1.041 222 T CA 1.772 63.517 62.100 -0.591 0.000 1.159 222 T CB -0.222 67.957 68.868 -1.149 0.000 0.863 222 T HN 0.703 nan 8.240 nan 0.000 0.434 223 W N 1.465 122.537 121.300 -0.380 0.000 2.595 223 W HA 0.061 4.721 4.660 -0.000 0.000 0.257 223 W C 2.359 178.790 176.519 -0.145 0.000 1.267 223 W CA 0.331 57.473 57.345 -0.338 0.000 1.300 223 W CB -0.292 28.730 29.460 -0.729 0.000 1.120 223 W HN 0.325 nan 8.180 nan 0.000 0.618 224 N N 0.106 118.848 118.700 0.070 0.000 2.171 224 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 224 N C 1.531 177.050 175.510 0.014 0.000 1.021 224 N CA 1.349 54.452 53.050 0.089 0.000 0.854 224 N CB -0.418 38.128 38.487 0.098 0.000 0.994 224 N HN -0.096 nan 8.380 nan 0.000 0.426 225 L N 0.669 121.853 121.223 -0.065 0.000 2.046 225 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 225 L C 2.367 179.172 176.870 -0.108 0.000 1.077 225 L CA 1.762 56.541 54.840 -0.101 0.000 0.747 225 L CB -1.225 40.739 42.059 -0.159 0.000 0.896 225 L HN 0.311 nan 8.230 nan 0.000 0.432 226 A N -1.262 121.463 122.820 -0.158 0.000 2.014 226 A HA 0.376 4.696 4.320 -0.000 0.000 0.218 226 A C 1.342 178.942 177.584 0.026 0.000 1.163 226 A CA 1.128 53.082 52.037 -0.139 0.000 0.652 226 A CB -0.385 18.388 19.000 -0.377 0.000 0.808 226 A HN 0.325 nan 8.150 nan 0.000 0.449 227 A N -1.119 121.761 122.820 0.101 0.000 3.307 227 A HA 0.584 4.904 4.320 -0.000 0.000 0.289 227 A C -1.914 175.656 177.584 -0.024 0.000 1.138 227 A CA -0.634 51.442 52.037 0.066 0.000 0.860 227 A CB 0.246 19.335 19.000 0.148 0.000 1.318 227 A HN 0.062 nan 8.150 nan 0.000 0.551 228 P HA -0.214 nan 4.420 nan 0.000 0.218 228 P C 0.957 178.206 177.300 -0.085 0.000 1.146 228 P CA 1.861 64.939 63.100 -0.037 0.000 0.820 228 P CB 0.179 31.860 31.700 -0.033 0.000 0.778 229 D N -1.061 119.257 120.400 -0.138 0.000 2.323 229 D HA -0.087 4.553 4.640 -0.000 0.000 0.209 229 D C 1.369 177.470 176.300 -0.333 0.000 0.973 229 D CA 0.849 54.735 54.000 -0.190 0.000 0.874 229 D CB -0.331 40.367 40.800 -0.171 0.000 0.930 229 D HN 0.276 nan 8.370 nan 0.000 0.521 230 E N -1.166 118.742 120.200 -0.486 0.000 2.332 230 E HA 0.082 4.432 4.350 -0.000 0.000 0.202 230 E C -0.360 175.701 176.600 -0.897 0.000 0.877 230 E CA 0.100 55.954 56.400 -0.909 0.000 0.979 230 E CB 0.566 29.466 29.700 -1.335 0.000 0.969 230 E HN 0.179 nan 8.360 nan 0.000 0.495 231 Y N 0.158 120.383 120.300 -0.125 0.000 2.376 231 Y HA 0.586 5.136 4.550 -0.000 0.000 0.340 231 Y C 0.603 176.535 175.900 0.054 0.000 0.965 231 Y CA -1.043 57.013 58.100 -0.074 0.000 1.078 231 Y CB 1.767 39.983 38.460 -0.406 0.000 1.193 231 Y HN -0.108 nan 8.280 nan 0.000 0.452 232 G N 0.959 109.958 108.800 0.331 0.000 2.671 232 G HA2 0.243 4.203 3.960 -0.000 0.000 0.275 232 G HA3 0.243 4.203 3.960 -0.000 0.000 0.275 232 G C -0.145 174.941 174.900 0.310 0.000 1.368 232 G CA -0.488 44.780 45.100 0.280 0.000 1.044 232 G HN 0.639 nan 8.290 nan 0.000 0.543 233 F N -1.298 118.705 119.950 0.088 0.000 2.270 233 F HA 0.160 4.687 4.527 -0.000 0.000 0.295 233 F C 2.177 177.900 175.800 -0.129 0.000 1.087 233 F CA 1.055 59.016 58.000 -0.064 0.000 1.365 233 F CB 0.199 39.042 39.000 -0.261 0.000 1.056 233 F HN 0.348 nan 8.300 nan 0.000 0.506 234 Y N 0.787 121.186 120.300 0.166 0.000 2.269 234 Y HA 0.286 4.836 4.550 -0.000 0.000 0.294 234 Y C 1.972 177.817 175.900 -0.090 0.000 1.120 234 Y CA 0.645 58.763 58.100 0.030 0.000 1.159 234 Y CB -1.109 37.428 38.460 0.128 0.000 1.024 234 Y HN 0.064 nan 8.280 nan 0.000 0.532 235 A N 0.978 123.903 122.820 0.174 0.000 2.665 235 A HA -0.262 4.058 4.320 -0.000 0.000 0.301 235 A C -0.143 177.332 177.584 -0.182 0.000 1.509 235 A CA 0.518 52.635 52.037 0.134 0.000 0.789 235 A CB -2.400 16.583 19.000 -0.028 0.000 1.024 235 A HN 0.440 nan 8.150 nan 0.000 0.460 236 N N -0.196 118.428 118.700 -0.126 0.000 2.468 236 N HA 0.305 5.045 4.740 -0.000 0.000 0.265 236 N C 0.300 175.515 175.510 -0.491 0.000 1.199 236 N CA 0.103 53.029 53.050 -0.206 0.000 0.928 236 N CB 0.909 39.349 38.487 -0.079 0.000 1.059 236 N HN 0.288 nan 8.380 nan 0.000 0.467 237 V N 3.486 122.999 119.914 -0.668 0.000 2.509 237 V HA -0.045 4.075 4.120 -0.000 0.000 0.297 237 V C 0.695 176.556 176.094 -0.389 0.000 1.014 237 V CA 0.368 62.190 62.300 -0.796 0.000 1.127 237 V CB -0.515 31.033 31.823 -0.458 0.000 0.925 237 V HN 0.621 nan 8.190 nan 0.000 0.480 238 N N 7.322 125.905 118.700 -0.195 0.000 2.519 238 N HA 0.323 5.063 4.740 -0.000 0.000 0.291 238 N C -1.915 173.535 175.510 -0.099 0.000 1.107 238 N CA -1.471 51.472 53.050 -0.179 0.000 0.904 238 N CB 3.104 41.494 38.487 -0.162 0.000 1.500 238 N HN 0.227 nan 8.380 nan 0.000 0.510 239 P HA -0.031 nan 4.420 nan 0.000 0.229 239 P C 0.521 177.599 177.300 -0.370 0.000 1.160 239 P CA 0.918 63.814 63.100 -0.339 0.000 0.777 239 P CB 0.219 31.613 31.700 -0.509 0.000 0.814 240 Y N 0.225 120.523 120.300 -0.004 0.000 2.517 240 Y HA 0.089 4.639 4.550 -0.000 0.000 0.281 240 Y C 1.595 177.499 175.900 0.006 0.000 1.125 240 Y CA -0.060 58.038 58.100 -0.003 0.000 1.283 240 Y CB -0.534 37.911 38.460 -0.024 0.000 1.042 240 Y HN -0.206 nan 8.280 nan 0.000 0.547 241 V N 0.385 120.365 119.914 0.109 0.000 2.347 241 V HA 0.419 4.539 4.120 -0.000 0.000 0.280 241 V C -0.785 175.349 176.094 0.066 0.000 1.021 241 V CA -1.040 61.310 62.300 0.083 0.000 0.847 241 V CB 0.424 32.292 31.823 0.075 0.000 0.990 241 V HN 0.072 nan 8.190 nan 0.000 0.444 242 D N 4.403 124.825 120.400 0.036 0.000 2.377 242 D HA 0.273 4.913 4.640 -0.000 0.000 0.245 242 D C -0.067 176.198 176.300 -0.059 0.000 1.196 242 D CA -0.046 53.961 54.000 0.011 0.000 0.962 242 D CB 0.318 41.119 40.800 0.000 0.000 1.127 242 D HN 0.814 nan 8.370 nan 0.000 0.471 243 H N 0.009 118.903 119.070 -0.293 0.000 2.479 243 H HA 0.205 4.761 4.556 -0.000 0.000 0.335 243 H C -1.954 173.066 175.328 -0.514 0.000 1.142 243 H CA -2.232 53.502 56.048 -0.523 0.000 1.234 243 H CB 1.726 30.893 29.762 -0.992 0.000 1.503 243 H HN 0.087 nan 8.280 nan 0.000 0.510 244 P HA -0.143 nan 4.420 nan 0.000 0.216 244 P C 0.842 177.985 177.300 -0.261 0.000 1.154 244 P CA 1.810 64.620 63.100 -0.484 0.000 0.865 244 P CB 0.222 31.565 31.700 -0.596 0.000 0.789 245 R N -2.980 117.415 120.500 -0.176 0.000 2.312 245 R HA 0.144 4.484 4.340 -0.000 0.000 0.205 245 R C -0.211 176.170 176.300 0.135 0.000 0.904 245 R CA 0.155 56.240 56.100 -0.025 0.000 1.052 245 R CB 0.082 30.414 30.300 0.054 0.000 1.014 245 R HN 0.371 nan 8.270 nan 0.000 0.503 246 W N -2.616 118.780 121.300 0.161 0.000 3.298 246 W HA 0.346 5.006 4.660 -0.000 0.000 0.302 246 W C -1.009 175.539 176.519 0.049 0.000 1.255 246 W CA -1.271 56.105 57.345 0.053 0.000 1.196 246 W CB 0.134 29.584 29.460 -0.017 0.000 1.364 246 W HN -0.317 nan 8.180 nan 0.000 0.566 247 S N 1.060 116.944 115.700 0.306 0.000 2.572 247 S HA 0.097 4.567 4.470 -0.000 0.000 0.279 247 S C 0.535 175.304 174.600 0.282 0.000 1.341 247 S CA 0.199 58.522 58.200 0.205 0.000 1.043 247 S CB 0.843 64.127 63.200 0.140 0.000 0.887 247 S HN 0.559 nan 8.310 nan 0.000 0.516 248 Q N 2.650 122.561 119.800 0.184 0.000 2.219 248 Q HA 0.260 4.600 4.340 -0.000 0.000 0.209 248 Q C 1.755 177.801 176.000 0.077 0.000 0.854 248 Q CA 0.405 56.315 55.803 0.178 0.000 0.960 248 Q CB 0.235 29.076 28.738 0.172 0.000 1.116 248 Q HN 0.811 nan 8.270 nan 0.000 0.500 249 A N 0.697 123.544 122.820 0.045 0.000 1.972 249 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 249 A C 1.417 178.995 177.584 -0.010 0.000 1.169 249 A CA 1.655 53.681 52.037 -0.018 0.000 0.635 249 A CB 0.054 19.056 19.000 0.002 0.000 0.810 249 A HN 0.254 nan 8.150 nan 0.000 0.446 250 T N -0.698 113.873 114.554 0.028 0.000 2.916 250 T HA 0.542 4.892 4.350 -0.000 0.000 0.292 250 T C -1.187 173.537 174.700 0.040 0.000 1.055 250 T CA -0.334 61.782 62.100 0.027 0.000 1.009 250 T CB 1.443 70.328 68.868 0.029 0.000 1.118 250 T HN 0.511 nan 8.240 nan 0.000 0.497 251 E N 2.032 122.261 120.200 0.047 0.000 2.367 251 E HA 0.512 4.862 4.350 -0.000 0.000 0.273 251 E C -1.123 175.541 176.600 0.106 0.000 0.903 251 E CA -1.241 55.201 56.400 0.070 0.000 0.764 251 E CB 1.769 31.519 29.700 0.083 0.000 1.252 251 E HN 0.434 nan 8.360 nan 0.000 0.446 252 R N 1.578 122.158 120.500 0.133 0.000 2.296 252 R HA 0.220 4.560 4.340 -0.000 0.000 0.327 252 R C -1.021 175.413 176.300 0.224 0.000 1.137 252 R CA -0.442 55.745 56.100 0.146 0.000 1.020 252 R CB 0.114 30.483 30.300 0.115 0.000 1.110 252 R HN 0.392 nan 8.270 nan 0.000 0.499 253 F N 5.087 125.071 119.950 0.058 0.000 2.467 253 F HA 0.216 4.743 4.527 -0.000 0.000 0.362 253 F C -0.102 175.709 175.800 0.018 0.000 1.090 253 F CA -0.869 57.168 58.000 0.061 0.000 1.202 253 F CB 0.535 39.557 39.000 0.036 0.000 1.113 253 F HN 0.302 nan 8.300 nan 0.000 0.541 254 I N 7.392 127.542 120.570 -0.700 0.000 2.294 254 I HA 0.231 4.401 4.170 -0.000 0.000 0.295 254 I C 0.820 176.281 176.117 -1.093 0.000 1.098 254 I CA 0.002 60.875 61.300 -0.712 0.000 1.277 254 I CB -0.379 37.306 38.000 -0.524 0.000 1.434 254 I HN 0.754 nan 8.210 nan 0.000 0.498 255 G N 5.130 113.491 108.800 -0.732 0.000 3.271 255 G HA2 0.422 4.382 3.960 -0.000 0.000 0.174 255 G HA3 0.422 4.382 3.960 -0.000 0.000 0.174 255 G C -0.399 174.365 174.900 -0.226 0.000 1.385 255 G CA -0.192 44.648 45.100 -0.433 0.000 0.979 255 G HN 0.539 nan 8.290 nan 0.000 0.610 256 S N -0.752 114.886 115.700 -0.103 0.000 2.480 256 S HA 0.729 5.199 4.470 -0.000 0.000 0.286 256 S C 0.159 174.706 174.600 -0.089 0.000 1.180 256 S CA 0.191 58.337 58.200 -0.089 0.000 1.075 256 S CB 1.015 64.188 63.200 -0.044 0.000 0.996 256 S HN 2.237 nan 8.310 nan 0.000 0.487 264 R N 1.391 121.928 120.500 0.062 0.000 2.441 264 R HA 0.356 4.696 4.340 -0.000 0.000 0.284 264 R C 0.389 176.720 176.300 0.052 0.000 1.070 264 R CA 0.121 56.255 56.100 0.057 0.000 1.047 264 R CB 1.026 31.348 30.300 0.036 0.000 1.016 264 R HN 0.429 nan 8.270 nan 0.000 0.477 265 Q N 1.652 121.481 119.800 0.048 0.000 2.472 265 Q HA 0.508 4.848 4.340 -0.000 0.000 0.281 265 Q C -2.929 173.075 176.000 0.008 0.000 0.997 265 Q CA -2.087 53.726 55.803 0.016 0.000 0.828 265 Q CB 2.775 31.508 28.738 -0.008 0.000 1.443 265 Q HN 0.238 nan 8.270 nan 0.000 0.390 266 P HA 0.059 nan 4.420 nan 0.000 0.275 266 P C -0.616 176.664 177.300 -0.033 0.000 1.228 266 P CA 0.043 63.130 63.100 -0.022 0.000 0.786 266 P CB 0.953 32.637 31.700 -0.027 0.000 0.927 267 T N 3.405 117.935 114.554 -0.041 0.000 2.832 267 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 267 T C 0.489 175.135 174.700 -0.090 0.000 0.968 267 T CA -0.197 61.875 62.100 -0.045 0.000 1.107 267 T CB 0.047 68.899 68.868 -0.027 0.000 0.916 267 T HN 0.197 nan 8.240 nan 0.000 0.517 268 L N 3.016 124.193 121.223 -0.077 0.000 2.357 268 L HA 0.457 4.796 4.340 -0.000 0.000 0.273 268 L C 0.194 177.012 176.870 -0.087 0.000 1.080 268 L CA -1.173 53.619 54.840 -0.080 0.000 0.803 268 L CB 0.745 42.761 42.059 -0.072 0.000 1.174 268 L HN 0.427 nan 8.230 nan 0.000 0.443 269 L N 3.415 124.597 121.223 -0.068 0.000 2.513 269 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 269 L C -0.139 176.760 176.870 0.048 0.000 1.187 269 L CA 0.571 55.357 54.840 -0.090 0.000 0.895 269 L CB -0.618 41.453 42.059 0.020 0.000 1.147 269 L HN 0.471 nan 8.230 nan 0.000 0.483 270 F N 3.631 123.585 119.950 0.007 0.000 3.084 270 F HA -0.288 4.238 4.527 -0.000 0.000 0.286 270 F C 1.328 177.189 175.800 0.102 0.000 0.855 270 F CA 0.954 58.997 58.000 0.072 0.000 1.091 270 F CB -2.348 36.708 39.000 0.094 0.000 1.177 270 F HN 0.883 nan 8.300 nan 0.000 0.542 271 N N -0.180 118.585 118.700 0.109 0.000 2.693 271 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 271 N C 1.083 176.520 175.510 -0.122 0.000 1.119 271 N CA 2.099 55.176 53.050 0.045 0.000 0.717 271 N CB -1.087 37.475 38.487 0.125 0.000 1.071 271 N HN 1.518 nan 8.380 nan 0.000 0.555 272 G N -2.536 106.185 108.800 -0.131 0.000 2.176 272 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.232 272 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.232 272 G C 0.257 174.890 174.900 -0.445 0.000 0.986 272 G CA 0.317 45.222 45.100 -0.325 0.000 0.643 272 G HN 0.498 nan 8.290 nan 0.000 0.522 273 Y N 0.231 120.595 120.300 0.107 0.000 2.681 273 Y HA 0.585 5.135 4.550 -0.000 0.000 0.267 273 Y C 2.329 178.196 175.900 -0.054 0.000 1.166 273 Y CA 0.445 58.566 58.100 0.036 0.000 1.209 273 Y CB 0.066 38.526 38.460 -0.000 0.000 1.161 273 Y HN 0.317 nan 8.280 nan 0.000 0.534 274 A N 0.496 123.398 122.820 0.137 0.000 1.884 274 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 274 A C 1.901 179.448 177.584 -0.062 0.000 1.197 274 A CA 2.552 54.638 52.037 0.081 0.000 0.637 274 A CB -0.549 18.601 19.000 0.250 0.000 0.827 274 A HN 0.373 nan 8.150 nan 0.000 0.450 275 D N -0.680 119.723 120.400 0.006 0.000 2.158 275 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 275 D C 2.063 178.342 176.300 -0.034 0.000 0.995 275 D CA 1.791 55.787 54.000 -0.006 0.000 0.846 275 D CB -0.350 40.465 40.800 0.026 0.000 0.941 275 D HN 0.630 nan 8.370 nan 0.000 0.456 276 Q N -0.755 119.033 119.800 -0.020 0.000 2.398 276 Q HA 0.105 4.445 4.340 -0.000 0.000 0.204 276 Q C 1.744 177.646 176.000 -0.162 0.000 0.932 276 Q CA 0.258 56.062 55.803 0.001 0.000 0.916 276 Q CB 0.644 29.464 28.738 0.137 0.000 1.024 276 Q HN 0.123 nan 8.270 nan 0.000 0.504 277 V N -0.906 118.746 119.914 -0.436 0.000 3.539 277 V HA 0.221 4.341 4.120 -0.000 0.000 0.262 277 V C 1.665 177.302 176.094 -0.762 0.000 1.381 277 V CA 0.764 62.575 62.300 -0.814 0.000 1.060 277 V CB 0.299 31.308 31.823 -1.356 0.000 0.842 277 V HN 0.268 nan 8.190 nan 0.000 0.445 278 A N 0.157 122.611 122.820 -0.610 0.000 1.948 278 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 278 A C 2.447 179.891 177.584 -0.233 0.000 1.177 278 A CA 2.439 54.249 52.037 -0.378 0.000 0.636 278 A CB -0.811 18.122 19.000 -0.110 0.000 0.815 278 A HN 0.507 nan 8.150 nan 0.000 0.449 279 S N 0.130 115.688 115.700 -0.237 0.000 2.390 279 S HA -0.240 4.230 4.470 -0.000 0.000 0.234 279 S C 1.808 176.261 174.600 -0.245 0.000 1.063 279 S CA 2.008 60.093 58.200 -0.191 0.000 1.108 279 S CB -0.761 62.337 63.200 -0.170 0.000 0.975 279 S HN 0.868 nan 8.310 nan 0.000 0.442 280 L N -2.348 118.611 121.223 -0.440 0.000 2.610 280 L HA 0.258 4.598 4.340 -0.000 0.000 0.232 280 L C 1.036 177.534 176.870 -0.620 0.000 1.149 280 L CA 0.682 55.189 54.840 -0.554 0.000 0.872 280 L CB -0.541 41.116 42.059 -0.670 0.000 0.992 280 L HN 0.266 nan 8.230 nan 0.000 0.447 281 Y N -0.667 119.574 120.300 -0.098 0.000 2.527 281 Y HA 0.356 4.906 4.550 -0.000 0.000 0.247 281 Y C 1.095 176.985 175.900 -0.017 0.000 1.138 281 Y CA -1.072 56.999 58.100 -0.047 0.000 1.228 281 Y CB 0.192 38.664 38.460 0.021 0.000 1.252 281 Y HN 0.040 nan 8.280 nan 0.000 0.531 282 R N 0.847 121.396 120.500 0.081 0.000 2.522 282 R HA 0.257 4.597 4.340 -0.000 0.000 0.284 282 R C 1.237 177.561 176.300 0.041 0.000 1.032 282 R CA 1.319 57.456 56.100 0.062 0.000 1.049 282 R CB -0.043 30.270 30.300 0.021 0.000 0.956 282 R HN 0.614 nan 8.270 nan 0.000 0.422 283 G N 3.112 111.938 108.800 0.044 0.000 2.184 283 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 283 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 283 G C 0.042 174.962 174.900 0.032 0.000 0.975 283 G CA 0.270 45.388 45.100 0.030 0.000 0.642 283 G HN 0.464 nan 8.290 nan 0.000 0.536 284 L N 0.382 121.632 121.223 0.045 0.000 2.334 284 L HA 0.598 4.938 4.340 -0.000 0.000 0.275 284 L C -0.302 176.589 176.870 0.034 0.000 1.036 284 L CA -1.085 53.779 54.840 0.041 0.000 0.807 284 L CB 1.446 43.532 42.059 0.046 0.000 1.231 284 L HN 0.032 nan 8.230 nan 0.000 0.438 285 D N 2.376 122.797 120.400 0.035 0.000 2.274 285 D HA 0.411 5.051 4.640 -0.000 0.000 0.239 285 D C -0.765 175.563 176.300 0.047 0.000 1.104 285 D CA -0.295 53.727 54.000 0.037 0.000 0.840 285 D CB 1.267 42.091 40.800 0.041 0.000 1.100 285 D HN 0.079 nan 8.370 nan 0.000 0.477 286 L N 0.000 121.247 121.223 0.040 0.000 2.949 286 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 286 L CA 0.000 54.897 54.840 0.095 0.000 0.813 286 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502